4-[butyl(methyl)sulfamoyl]benzoic acid

• ChemBase ID: 57802
• Molecular Formular: C12H17NO4S
• Molecular Mass: 271.33268
• Monoisotopic Mass: 271.08782903
• SMILES: S(=O)(=O)(c1ccc(C(=O)O)cc1)N(CCCC)C
• Canonical SMILES: CCCCN(S(=O)(=O)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C12H17NO4S/c1-3-4-9-13(2)18(16,17)11-7-5-10(6-8-11)12(14)15/h5-8H,3-4,9H2,1-2H3,(H,14,15)
• InChIKey: BAULKVQBIJAJSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[butyl(methyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 4-[butyl(methyl)sulfamoyl]benzoic acid
• Synonyms: 4-{[Butyl(methyl)amino]sulfonyl}benzoic acid

Database IDs

• MDL Number: MFCD04440789
• PubChem SID: 162062565
• PubChem CID: 2049580

CALCULATED PROPERTIES

• Acid pKa: 3.5350266
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.050134543
• LogD (pH = 7.4): -1.3565156
• Log P: 2.0081105
• Molar Refractivity: 69.1391 cm^3
• Polarizability: 27.185217 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false