4-methanesulfonylbenzoic acid

• ChemBase ID: 10129
• Molecular Formular: C8H8O4S
• Molecular Mass: 200.21172
• Monoisotopic Mass: 200.01432974
• SMILES: CS(=O)(=O)c1ccc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C8H8O4S/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)
• InChIKey: AJBWNNKDUMXZLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonylbenzoic acid
• IUPAC Traditional name: P-methylsulfonylbenzoic acid
• Synonyms: 4-(Methylsulfonyl)benzoic Acid; 4-(Methanesulfonyl)benzoic acid; 4-Carboxyphenyl methyl sulphone; 4-(Methylsulphonyl)benzoic acid 98%; 4-Methylsulfonylbenzoic acid; 4-(Methylsulfonyl)benzoic acid; 4-甲基磺酰苯甲酸; 4-(甲磺酰)苯甲酸

Database IDs

• CAS Number: 4052-30-6
• EC Number: 223-765-5; 223-756-5
• MDL Number: MFCD00007564
• PubChem SID: 24848280; 160973436
• PubChem CID: 77670

CALCULATED PROPERTIES

• Acid pKa: 3.5495255
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4728765
• LogD (pH = 7.4): -2.8888578
• Log P: 0.47113726
• Molar Refractivity: 47.3178 cm^3
• Polarizability: 18.720823 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 268 - 271°C; 268-271 °C(lit.); 268-275°C; 270-275°C; 275°C
• Hydrophobicity(logP): 0.633

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: CH3SO2C6H4CO2H

DETAILS

Sigma Aldrich - 136417

Packaging
1 g in glass bottle
10 g in poly bottle