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

• ChemBase ID: 239550
• Molecular Formular: C10H13NO4S
• Molecular Mass: 243.27952
• Monoisotopic Mass: 243.0565289
• SMILES: S(=O)(=O)(c1c(C(=O)O)cccc1)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1ccccc1C(=O)O)C
• InChI: InChI=1S/C10H13NO4S/c1-7(2)11-16(14,15)9-6-4-3-5-8(9)10(12)13/h3-7,11H,1-2H3,(H,12,13)
• InChIKey: VPRWTPRTPSODTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(propan-2-yl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 2-(isopropylsulfamoyl)benzoic acid
• Synonyms: 2-[(isopropylamino)sulfonyl]benzoic acid

Database IDs

• MDL Number: MFCD06357129
• PubChem SID: 164295460
• PubChem CID: 2502713

CALCULATED PROPERTIES

• Acid pKa: 2.1665504
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8857485
• LogD (pH = 7.4): -2.2877047
• Log P: 1.2339185
• Molar Refractivity: 59.5362 cm^3
• Polarizability: 23.53241 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 1.97

Product Information

• Purity: 95%