2-methanesulfonylbenzoic acid

• ChemBase ID: 10128
• Molecular Formular: C8H8O4S
• Molecular Mass: 200.21172
• Monoisotopic Mass: 200.01432974
• SMILES: S(=O)(=O)(c1c(C(=O)O)cccc1)C
• Canonical SMILES: OC(=O)c1ccccc1S(=O)(=O)C
• InChI: InChI=1S/C8H8O4S/c1-13(11,12)7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)
• InChIKey: BZSXEZOLBIJVQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonylbenzoic acid
• IUPAC Traditional name: 2-methanesulfonylbenzoic acid
• Synonyms: 2-(Methylsulfonyl)benzenecarboxylic acid; 2-(Methylsulphonyl)benzoic acid 98%; 2-(Methylsulfonyl)benzoic acid; 2-(Methanesulfonyl)benzoic acid; 2-(Methylsulfonyl)benzoic acid; 2-(甲基磺酰)苯甲酸

Database IDs

• CAS Number: 33963-55-2
• EC Number: 223-765-5
• MDL Number: MFCD00216492
• PubChem SID: 160973435
• PubChem CID: 284342

CALCULATED PROPERTIES

• Acid pKa: 2.3006685
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5618644
• LogD (pH = 7.4): -3.0467956
• Log P: 0.47113726
• Molar Refractivity: 47.3178 cm^3
• Polarizability: 18.72366 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 133 °C; 136-141°C; 137-140°C

Safety Information

• Storage Warning: Irritant
• 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%; 97%; 98%