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

• ChemBase ID: 234399
• Molecular Formular: C10H13NO4S
• Molecular Mass: 243.27952
• Monoisotopic Mass: 243.0565289
• SMILES: S(=O)(=O)(NC(C)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: CC(NS(=O)(=O)c1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C10H13NO4S/c1-7(2)11-16(14,15)9-5-3-4-8(6-9)10(12)13/h3-7,11H,1-2H3,(H,12,13)
• InChIKey: KYDKEDOKJHAVBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(propan-2-yl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-(isopropylsulfamoyl)benzoic acid
• Synonyms: 3-[(isopropylamino)sulfonyl]benzoic acid; 3-(N-Isopropylsulfamoyl)benzoic acid

Database IDs

• CAS Number: 716358-46-2
• MDL Number: MFCD05270857
• PubChem SID: 164290309
• PubChem CID: 2103972

CALCULATED PROPERTIES

• Acid pKa: 3.7453086
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5211188
• LogD (pH = 7.4): -2.0533197
• Log P: 1.2339185
• Molar Refractivity: 59.5362 cm^3
• Polarizability: 23.528767 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 1.97

Product Information

• Purity: 95%; 95+%