4-[(dimethylcarbamoyl)methanesulfonyl]benzoic acid

• ChemBase ID: 283259
• Molecular Formular: C11H13NO5S
• Molecular Mass: 271.28962
• Monoisotopic Mass: 271.05144352
• SMILES: S(=O)(=O)(CC(=O)N(C)C)c1ccc(C(=O)O)cc1
• Canonical SMILES: CN(C(=O)CS(=O)(=O)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C11H13NO5S/c1-12(2)10(13)7-18(16,17)9-5-3-8(4-6-9)11(14)15/h3-6H,7H2,1-2H3,(H,14,15)
• InChIKey: ZHLVLKBGAXBAMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09951225
• PubChem SID: 180668790
• PubChem CID: 24711354

CALCULATED PROPERTIES

• Acid pKa: 3.5329978
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9139111
• LogD (pH = 7.4): -3.325531
• Log P: 0.046097744
• Molar Refractivity: 64.769 cm^3
• Polarizability: 25.494143 Å^3
• Polar Surface Area: 91.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.323

Product Information

• Purity: 95%