3-(methanesulfinylmethyl)benzoic acid

• ChemBase ID: 252068
• Molecular Formular: C9H10O3S
• Molecular Mass: 198.2389
• Monoisotopic Mass: 198.03506518
• SMILES: C(=O)(c1cc(CS(=O)C)ccc1)O
• Canonical SMILES: CS(=O)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C9H10O3S/c1-13(12)6-7-3-2-4-8(5-7)9(10)11/h2-5H,6H2,1H3,(H,10,11)
• InChIKey: HNKXRQQFQWARSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methanesulfinylmethyl)benzoic acid
• IUPAC Traditional name: 3-(methanesulfinylmethyl)benzoic acid
• Synonyms: 3-[(methylsulfinyl)methyl]benzoic acid

Database IDs

• MDL Number: MFCD07847879
• PubChem SID: 164307978
• PubChem CID: 9106675

CALCULATED PROPERTIES

• Acid pKa: 4.0389977
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3456987
• LogD (pH = 7.4): -3.0098965
• Log P: 0.1263796
• Molar Refractivity: 52.5664 cm^3
• Polarizability: 19.971354 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 0.133

Product Information

• Purity: 95%