3-methanesulfonyl-4-methoxybenzoic acid

• ChemBase ID: 284792
• Molecular Formular: C9H10O5S
• Molecular Mass: 230.2377
• Monoisotopic Mass: 230.02489442
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1OC)C
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C9H10O5S/c1-14-7-4-3-6(9(10)11)5-8(7)15(2,12)13/h3-5H,1-2H3,(H,10,11)
• InChIKey: WLGCLZOXUFWRFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonyl-4-methoxybenzoic acid
• IUPAC Traditional name: 3-methanesulfonyl-4-methoxybenzoic acid
• Synonyms: 3-methanesulfonyl-4-methoxybenzoic acid

Database IDs

• MDL Number: MFCD10032484
• PubChem SID: 180670323
• PubChem CID: 22597697

CALCULATED PROPERTIES

• Acid pKa: 4.0838356
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.115712
• LogD (pH = 7.4): -2.795564
• Log P: 0.313466
• Molar Refractivity: 53.781 cm^3
• Polarizability: 21.279408 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.299

Product Information

• Purity: 95%