2-(2-hydroxyethanesulfinyl)benzoic acid

• ChemBase ID: 311277
• Molecular Formular: C9H10O4S
• Molecular Mass: 214.2383
• Monoisotopic Mass: 214.0299798
• SMILES: c1(c(S(=O)CCO)cccc1)C(=O)O
• Canonical SMILES: OCCS(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C9H10O4S/c10-5-6-14(13)8-4-2-1-3-7(8)9(11)12/h1-4,10H,5-6H2,(H,11,12)
• InChIKey: GBUZLIPXKOPXJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyethanesulfinyl)benzoic acid
• IUPAC Traditional name: 2-(2-hydroxyethanesulfinyl)benzoic acid
• Synonyms: 2-[(2-hydroxyethyl)sulfinyl]benzoic acid

Database IDs

• CAS Number: 325703-91-1
• MDL Number: MFCD00764798

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4612775
• LogD (pH = 7.4): -3.621025
• Log P: -0.17366943
• Molar Refractivity: 54.0507 cm^3
• Polarizability: 20.62224 Å^3
• Polar Surface Area: 74.6 Å^2