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CAS No.: | 1047724-24-2 |
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Name: | 2-(2-(Methylsulfonamido)phenyl)acetic Acid |
Molecular Structure: | |
Formula: | C9H11NO4S |
Molecular Weight: | 229.25 |
Synonyms: | {2-[(Methylsulfonyl)amino]phenyl}acetic acid;2-(2-(Methylsulfonamido)phenyl)acetic acid; |
Density: | 1.456 g/cm3 |
Boiling Point: | 421.7 °C at 760 mmHg |
Flash Point: | 208.8 °C |
PSA: | 91.85000 |
LogP: | 1.83900 |
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The Benzeneacetic acid, 2-[(methylsulfonyl)amino]-, with the CAS registry number 1047724-24-2, is also known as 2-(2-(Methylsulfonamido)phenyl)acetic acid. It belongs to the product category of Acids and Derivatives. This chemical's molecular formula is C9H11NO4S and molecular weight is 229.25. What's more, its systematic name is {2-[(methylsulfonyl)amino]phenyl}acetic acid.
Physical properties of Benzeneacetic acid, 2-[(methylsulfonyl)amino]- are: (1)ACD/LogP: 0.24; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1.27; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 91.85 Å2; (11)Index of Refraction: 1.612; (12)Molar Refractivity: 54.75 cm3; (13)Molar Volume: 157.3 cm3; (14)Polarizability: 21.7×10-24cm3; (15)Surface Tension: 65.5 dyne/cm; (16)Density: 1.456 g/cm3; (17)Flash Point: 208.8 °C; (18)Enthalpy of Vaporization: 71.24 kJ/mol; (19)Boiling Point: 421.7 °C at 760 mmHg; (20)Vapour Pressure: 7.26E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=S(C)(=O)Nc1ccccc1CC(O)=O
(2)InChI: InChI=1/C9H11NO4S/c1-15(13,14)10-8-5-3-2-4-7(8)6-9(11)12/h2-5,10H,6H2,1H3,(H,11,12)
(3)InChIKey: XFQVSOVZZYQXDH-UHFFFAOYAG