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| CAS No.: | 41360-32-1 |
|---|---|
| Name: | alpha-Sulfophenylacetic acid |
| Molecular Structure: | |
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| Formula: | C8H8O5S |
| Molecular Weight: | 216.215 |
| Synonyms: | DL-a-Sulfophenylacetic acid;a-Sulfophenylacetic acid;phenyl(sulfo)acetic acid;benzeneacetic acid, α-sulfo-;Phenyl(sulfo)acetic acid;α -Sulfophenylacetic Acid; |
| EINECS: | 1312995-182-4 |
| Density: | 1.587 g/cm3 |
| Melting Point: | 225 °C |
| PSA: | 100.05000 |
| LogP: | 1.64120 |
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Specification
The alpha-Sulfophenylacetic acid, with the CAS registry number 41360-32-1, has the systematic name of phenyl(sulfo)acetic acid. It belongs to the product category of Pharmaceutical Intermediates. And the molecular formula of this chemical is C8H8O5S.
The physical properties of alpha-Sulfophenylacetic acid are as following: (1)ACD/LogP: -0.26; (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; (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: 78.05 Å2; (11)Index of Refraction: 1.622; (12)Molar Refractivity: 47.99 cm3; (13)Molar Volume: 136.1 cm3; (14)Polarizability: 19.02×10-24cm3; (15)Surface Tension: 77.6 dyne/cm; (16)Density: 1.587 g/cm3.
You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(O)C(C(=O)O)c1ccccc1
(2)InChI: InChI=1/C8H8O5S/c9-8(10)7(14(11,12)13)6-4-2-1-3-5-6/h1-5,7H,(H,9,10)(H,11,12,13)
(3)InChIKey: USNMCXDGQQVYSW-UHFFFAOYAT