2-(ethanesulfinyl)benzoic acid

• ChemBase ID: 248109
• Molecular Formular: C9H10O3S
• Molecular Mass: 198.2389
• Monoisotopic Mass: 198.03506518
• SMILES: c1(c(S(=O)CC)cccc1)C(=O)O
• Canonical SMILES: CCS(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C9H10O3S/c1-2-13(12)8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H,10,11)
• InChIKey: OCMTWLNYDCQWEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethanesulfinyl)benzoic acid
• IUPAC Traditional name: 2-(ethanesulfinyl)benzoic acid
• Synonyms: 2-(ethylsulfinyl)benzoic acid

Database IDs

• MDL Number: MFCD06655512
• PubChem SID: 164304019
• PubChem CID: 2997876

CALCULATED PROPERTIES

• Acid pKa: 3.1936758
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.409991
• LogD (pH = 7.4): -2.5733082
• Log P: 0.87324053
• Molar Refractivity: 52.3966 cm^3
• Polarizability: 19.958242 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 1.21

Product Information

• Purity: 95%