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84100-73-2

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Basic Information
CAS No.: 84100-73-2
Name: potassium 4-amino-9,10-dihydro-1,3-dihydroxy-9,10-dioxoanthracene-2-sulphonate
Molecular Structure:
Molecular Structure of 84100-73-2 (potassium 4-amino-9,10-dihydro-1,3-dihydroxy-9,10-dioxoanthracene-2-sulphonate)
Formula: C14H8KNO7S
Molecular Weight: 373.38
Synonyms: 2-Anthracenesulfonicacid, 4-amino-9,10-dihydro-1,3-dihydroxy-9,10-dioxo-, monopotassium salt (9CI);Potassium 4-amino-1,3-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate;Potassium 4-amino-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate;
EINECS: 282-153-5
PSA: 166.20000
LogP: 2.80230
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Specification

The 2-Anthracenesulfonicacid, 4-amino-9,10-dihydro-1,3-dihydroxy-9,10-dioxo-, potassium salt (1:1), with the CAS registry number 84100-73-2, is also known as Potassium 4-amino-1,3-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate. Its EINECS number is 282-153-5. This chemical's molecular formula is C14H8KNO7S and molecular weight is 373.38. What's more, its IUPAC name is potassium 4-amino-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate.

Physical properties of 2-Anthracenesulfonicacid, 4-amino-9,10-dihydro-1,3-dihydroxy-9,10-dioxo-, potassium salt (1:1) are: (1)ACD/LogP: 3.51; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -0.05; (4)ACD/LogD (pH 7.4): -0.93; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 8; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 118.59 Å2.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C(=C3N)O)S(=O)(=O)[O-])O.[K+]
(2)InChI: InChI=1S/C14H9NO7S.K/c15-9-7-8(12(18)14(13(9)19)23(20,21)22)11(17)6-4-2-1-3-5(6)10(7)16;/h1-4,18-19H,15H2,(H,20,21,22);/q;+1/p-1
(3)InChIKey: CGUUGSDXCLITKQ-UHFFFAOYSA-M