3-(methanesulfonylmethyl)benzoic acid

• ChemBase ID: 31539
• Molecular Formular: C9H10O4S
• Molecular Mass: 214.2383
• Monoisotopic Mass: 214.0299798
• SMILES: S(=O)(=O)(Cc1cc(C(=O)O)ccc1)C
• Canonical SMILES: OC(=O)c1cccc(c1)CS(=O)(=O)C
• InChI: InChI=1S/C9H10O4S/c1-14(12,13)6-7-3-2-4-8(5-7)9(10)11/h2-5H,6H2,1H3,(H,10,11)
• InChIKey: VZNYDXZDGVYNJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methanesulfonylmethyl)benzoic acid
• IUPAC Traditional name: 3-(methanesulfonylmethyl)benzoic acid
• Synonyms: 3-[(methylsulfonyl)methyl]benzoic acid; 3-Methanesulfonylmethyl-benzoic acid

Database IDs

• MDL Number: MFCD07310995
• PubChem SID: 160994846
• PubChem CID: 4962583

CALCULATED PROPERTIES

• Acid pKa: 4.0292816
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2481164
• LogD (pH = 7.4): -2.9087608
• Log P: 0.2332735
• Molar Refractivity: 52.3188 cm^3
• Polarizability: 20.57542 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): 0.013

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%