3-methanesulfonylbenzoic acid

• ChemBase ID: 10132
• Molecular Formular: C8H8O4S
• Molecular Mass: 200.21172
• Monoisotopic Mass: 200.01432974
• SMILES: S(=O)(=O)(C)c1cccc(c1)C(=O)O
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)C
• InChI: InChI=1S/C8H8O4S/c1-13(11,12)7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)
• InChIKey: KUTBMATZUQWFSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonylbenzoic acid
• IUPAC Traditional name: 3-methanesulfonylbenzoic acid
• Synonyms: 3-(Methanesulfonyl)benzoic acid; 3-(Methylsulfonyl)benzoic acid; 3-(methylsulfonyl)benzoic acid; 3-Methylsulfonylbenzoic acid; 3-Carboxyphenyl methyl sulphone; 3-(Methylsulphonyl)benzoic acid; 3-(甲基磺酰基)苯甲酸

Database IDs

• CAS Number: 5345-27-7
• MDL Number: MFCD00216488
• PubChem SID: 160973439
• PubChem CID: 220380

CALCULATED PROPERTIES

• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.771672
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2584226
• LogD (pH = 7.4): -2.804026
• Log P: 0.47113726
• Molar Refractivity: 47.3178 cm^3
• Polarizability: 18.720213 Å^3

PROPERTIES

Physical Property

• Melting Point: 230-232°C; 230-238°C; 230-238°C; 237 - 239°C
• Hydrophobicity(logP): 0.633

Safety Information

• Storage Warning: Irritant; Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%