4-[(methylcarbamoyl)methanesulfonyl]benzoic acid

• ChemBase ID: 284322
• Molecular Formular: C10H11NO5S
• Molecular Mass: 257.26304
• Monoisotopic Mass: 257.03579346
• SMILES: S(=O)(=O)(CC(=O)NC)c1ccc(C(=O)O)cc1
• Canonical SMILES: CNC(=O)CS(=O)(=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C10H11NO5S/c1-11-9(12)6-17(15,16)8-4-2-7(3-5-8)10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)
• InChIKey: IKXFKWCVSHAAGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(methylcarbamoyl)methanesulfonyl]benzoic acid
• IUPAC Traditional name: 4-[(methylcarbamoyl)methanesulfonyl]benzoic acid
• Synonyms: 4-{[(methylcarbamoyl)methane]sulfonyl}benzoic acid

Database IDs

• MDL Number: MFCD09930416
• PubChem SID: 180669853
• PubChem CID: 24692116

CALCULATED PROPERTIES

• Acid pKa: 3.533011
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.137566
• LogD (pH = 7.4): -3.5485215
• Log P: -0.17757832
• Molar Refractivity: 59.8723 cm^3
• Polarizability: 23.674435 Å^3
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): -0.106

Product Information

• Purity: 95%