4-[methyl(propan-2-yl)sulfamoyl]benzoic acid

• ChemBase ID: 250996
• Molecular Formular: C11H15NO4S
• Molecular Mass: 257.3061
• Monoisotopic Mass: 257.07217897
• SMILES: S(=O)(=O)(N(C(C)C)C)c1ccc(C(=O)O)cc1
• Canonical SMILES: CC(N(S(=O)(=O)c1ccc(cc1)C(=O)O)C)C
• InChI: InChI=1S/C11H15NO4S/c1-8(2)12(3)17(15,16)10-6-4-9(5-7-10)11(13)14/h4-8H,1-3H3,(H,13,14)
• InChIKey: CYZHRRSXXGFFIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[methyl(propan-2-yl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 4-[isopropyl(methyl)sulfamoyl]benzoic acid
• Synonyms: 4-{[isopropyl(methyl)amino]sulfonyl}benzoic acid

Database IDs

• MDL Number: MFCD09041434
• PubChem SID: 164306906
• PubChem CID: 16767977

CALCULATED PROPERTIES

• Acid pKa: 3.534432
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.50095373
• LogD (pH = 7.4): -1.9072193
• Log P: 1.4575946
• Molar Refractivity: 64.4329 cm^3
• Polarizability: 25.35608 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 2.093

Product Information

• Purity: 95%