5-methanesulfonyl-2-methoxybenzoic acid

• ChemBase ID: 87825
• Molecular Formular: C9H10O5S
• Molecular Mass: 230.2377
• Monoisotopic Mass: 230.02489442
• SMILES: OC(=O)c1c(ccc(c1)S(=O)(=O)C)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)S(=O)(=O)C
• InChI: InChI=1S/C9H10O5S/c1-14-8-4-3-6(15(2,12)13)5-7(8)9(10)11/h3-5H,1-2H3,(H,10,11)
• InChIKey: BXWLVQXAFBWKSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methanesulfonyl-2-methoxybenzoic acid
• IUPAC Traditional name: 5-methanesulfonyl-2-methoxybenzoic acid
• Synonyms: 2-Methoxy-5-(methylsulfonyl)benzoic acid; 5-methanesulfonyl-2-methoxybenzoic acid; 2-Methoxy-5-(methylsulphonyl)benzoic acid

Database IDs

• CAS Number: 50390-76-6
• MDL Number: MFCD01317544
• PubChem SID: 162074865
• PubChem CID: 170840

CALCULATED PROPERTIES

• Acid pKa: 3.4027412
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7714869
• LogD (pH = 7.4): -3.0887554
• Log P: 0.313466
• Molar Refractivity: 53.781 cm^3
• Polarizability: 21.27907 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.289

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%; 98%