2-methyl-5-[(propan-2-yl)sulfamoyl]benzoic acid

• ChemBase ID: 237363
• Molecular Formular: C11H15NO4S
• Molecular Mass: 257.3061
• Monoisotopic Mass: 257.07217897
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)C)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1ccc(c(c1)C(=O)O)C)C
• InChI: InChI=1S/C11H15NO4S/c1-7(2)12-17(15,16)9-5-4-8(3)10(6-9)11(13)14/h4-7,12H,1-3H3,(H,13,14)
• InChIKey: RQIUXSOALNIUDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-[(propan-2-yl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 5-(isopropylsulfamoyl)-2-methylbenzoic acid
• Synonyms: 5-[(isopropylamino)sulfonyl]-2-methylbenzoic acid

Database IDs

• MDL Number: MFCD05988747
• PubChem SID: 164293273
• PubChem CID: 977985

CALCULATED PROPERTIES

• Acid pKa: 3.6263714
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.122575454
• LogD (pH = 7.4): -1.5866765
• Log P: 1.74734
• Molar Refractivity: 64.5774 cm^3
• Polarizability: 25.283669 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): 2.169

Product Information

• Purity: 95%