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Lissamine rhodamine B sulfonyl chloride
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Name

Lissamine rhodamine B sulfonyl chloride

 EINECS 263-735-8
CAS No. 62796-29-6 Density 1.1576 (rough estimate)
PSA 127.49000 LogP 6.85600
Solubility N/A Melting Point N/A
Formula C27H29ClN2O6S2 Boiling Point N/A
Molecular Weight 577.122 Flash Point N/A
Transport Information N/A Appearance dark green crystalline powder
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 62796-29-6 (Lissamine rhodamine B sulfonyl chloride) Hazard Symbols IrritantXi
Synonyms

Xanthylium,9-[4-(chlorosulfonyl)-2-sulfophenyl]-3,6-bis(diethylamino)-, hydroxide, innersalt;[9-[4-(Chlorosulfonyl)-2-sulfophenyl]-6-(diethylamino)-3H-xanthen-3-ylidene]diethylammoniumhydroxide, inner salt (7CI);

Article Data 6

Lissamine rhodamine B sulfonyl chloride Synthetic route

Lissamine rhodamine B

62796-29-6

rhodamine B sulfonyl chloride

Conditions
ConditionsYield
With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 20℃;100%
3520-42-1

sulforhodamine B

62796-29-6

rhodamine B sulfonyl chloride

Conditions
ConditionsYield
With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 20℃; for 16h;88%
With oxalyl dichloride
With oxalyl dichloride In dichloromethane; N,N-dimethyl-formamide at 0 - 20℃; for 3.5h;
With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 20℃; for 22h; Inert atmosphere;

C29H34N2O7S2*Na(1+)

62796-29-6

rhodamine B sulfonyl chloride

Conditions
ConditionsYield
With oxalyl dichloride In dichloromethane; N,N-dimethyl-formamide at 0 - 20℃; for 16h;88%
68076-36-8

1-amino-4-[(tert-butyloxycarbonyl)amino]butane

62796-29-6

rhodamine B sulfonyl chloride

(N-(4-(tert-butoxycarbonylamino)butyl)sulfamoyl)-2-(6-(diethylamino)-3-(diethyliminio)-3H-xanthen-9-yl)benzenesulfonate

Conditions
ConditionsYield
With TEA In chloroform at 25℃; for 8h; Inert atmosphere;95%
1207191-71-6

6-amino-2-(amido-{1,4,7,10-tetraazacyclododec-1-yl}-acetic acid) hexa-amido-N,N-dioctadecylacetamide

62796-29-6

rhodamine B sulfonyl chloride

1207191-73-8

6-Rhodamine-sulfonamide-2-(amido-(1,4,7,10-tetraazacyclododec-1-yl)-acetic acid) hexa-amido-N,N-dioctadecylacetamide

Conditions
ConditionsYield
With triethylamine In dichloromethane at 20℃; Inert atmosphere;82%
63984-03-2

δ-aminovaleric acid tert-butyl ester

62796-29-6

rhodamine B sulfonyl chloride

1384054-45-8

5-(N-(4-carboxybutyl)sulfamoyl)-2-(6-(diethylamino)-3-(diethyliminio)-3H-xanthen-9-yl) benzenesulfonate

Conditions
ConditionsYield
Stage #1: δ-aminovaleric acid tert-butyl ester; rhodamine B sulfonyl chloride With dmap; N-ethyl-N,N-diisopropylamine In dichloromethane; N,N-dimethyl-formamide at 0℃; for 0.5h;
Stage #2: With trifluoroacetic acid In dichloromethane; water at 20℃; for 3h;		82%
107-15-3

ethylenediamine

62796-29-6

rhodamine B sulfonyl chloride

226086-98-2

5-(N-(2-aminoethyl)sulfamoyl)-2-(6-(diethylamino)-3-(diethyliminio)-3H-xanthen-9-yl)benzenesulfonate

Conditions
ConditionsYield
With dmap; triethylamine In dichloromethane at 20℃; for 13h;81%
With dmap; triethylamine In dichloromethane at 0 - 20℃; for 17h; Inert atmosphere;81%
With dmap; triethylamine In dichloromethane at 0 - 20℃; for 15h; Inert atmosphere;81%

C33H40F6N4O4

62796-29-6

rhodamine B sulfonyl chloride

(S,E)-2-(6-(diethylamino)-3-(diethyliminio)-3H-xanthen-9-yl)-5-(N-(5-(ethyl(2-(2-(3-oxotetrahydro-1H,3H-pyrrolo[1,2-c]oxazol-1-ylidene)-N-((2′-(2,2,2-trifluoroethoxy)-4′-(trifluoromethyl)-[1,1′-biphenyl]-4-yl)methyl)acetamido)ethyl)amino)pentyl)sulfamoyl)benzenesulfonate

Conditions
ConditionsYield
With N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 25℃; for 16h;81%
With N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 20℃; Darkness;81%
1345668-08-7

N1-(3-(2-(2-(3-aminopropoxy)ethoxy)ethoxy)propyl)-N5-(6-(6-(pyridin-2-yl)-1,2,4,5-tetrazin-3-yl)pyridin-3-yl)glutaramide

62796-29-6

rhodamine B sulfonyl chloride

1345668-04-3

C54H65N11O11S2

Conditions
ConditionsYield
With N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; for 12h; Inert atmosphere;78%
62796-29-6

rhodamine B sulfonyl chloride

1-(11-undecyldecylthio)amine

C48H73N3O6S3

Conditions
ConditionsYield
With triethylamine In dichloromethane at 20℃;74.9%

Lissamine rhodamine B sulfonyl chloride Specification

The Lissamine rhodamine B sulfonyl chloride, with the CAS registry number 62796-29-6, is also known as Xanthylium, 9-[4-(chlorosulfonyl)-2-sulfophenyl]-3, 6-bis(diethylamino)-, hydroxide, innersalt. It belongs to the product category of Organics. Its EINECS registry number is 263-735-8. This chemical's molecular formula is C27H29ClN2O6S2 and molecular weight is 577.11. What's more, its IUPAC name is 5-Chlorosulfonyl-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate. In addition, it must be stored in airtight containers and placed in a dry, cool place at -20 °C.

Physical properties about Lissamine rhodamine B sulfonyl chloride are: (1)XLogP3-AA: 3.5; (2)H-Bond Donor: 0; (3)H-Bond Acceptor: 7; (4)Rotatable Bond Count: 7; (5)Exact Mass: 576.115556; (6)MonoIsotopic Mass: 576.115556; (7)Topological Polar Surface Area: 124; (8)Heavy Atom Count: 38; (9)Formal Charge: 0; (10)Complexity: 1170; (11)Isotope Atom Count: 0; (12)Defined Atom StereoCenter Count: 0; (13)Undefined Atom StereoCenter Count: 0; (14)Defined Bond StereoCenter Count: 0; (15)Undefined Bond StereoCenter Count: 0; (16)Covalently-Bonded Unit Count: 1.

Uses of Lissamine rhodamine B sulfonyl chloride: it is used to produce other chemicals. For example, it is used to produce N-[1-Sulfonyl-6-(3, 6-diethylamino-xanthenyl)-3-sulfonamidophenyl]-3-oxapentane-1, 5-dioxyamine at ambient temperature. The reaction needs solvent CH2Cl2. The reaction time is 1 hour. The yield is about 32 %.

Lissamine rhodamine B sulfonyl chloride can react with O-[2-(2-Aminooxy-ethoxy)-ethyl]-hydroxylamine to get N-[1-Sulfonyl-6-(3, 6-diethylamino-xanthenyl)-3-sulfonamidophenyl]-3-oxapentane-1, 5-dioxyamine.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical may cause inflammation to the skin or other mucous membranes. During using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: ClS(=O)(=O)c4ccc(C=1c3c(OC=2C=1\C=C/C(=[N+](/CC)CC)/C=2)cc(cc3)N(CC)CC)c(c4)S([O-])(=O)=O
(2) InChI: InChI=1/C27H29ClN2O6S2/c1-5-29(6-2)18-9-12-21-24(15-18)36-25-16-19(30(7-3)8-4)10-13-22(25)27(21)23-14-11-20(37(28,31)32)17-26(23)38(33,34)35/h9-17H,5-8H2,1-4H3
(3) InChIKey: YERWMQJEYUIJBO-UHFFFAOYAZ

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