5-(cyclopropylsulfamoyl)-2-methylbenzoic acid

• ChemBase ID: 250995
• Molecular Formular: C11H13NO4S
• Molecular Mass: 255.29022
• Monoisotopic Mass: 255.0565289
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)C)NC1CC1
• Canonical SMILES: OC(=O)c1cc(ccc1C)S(=O)(=O)NC1CC1
• InChI: InChI=1S/C11H13NO4S/c1-7-2-5-9(6-10(7)11(13)14)17(15,16)12-8-3-4-8/h2,5-6,8,12H,3-4H2,1H3,(H,13,14)
• InChIKey: JUPSKNUFMZEKFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(cyclopropylsulfamoyl)-2-methylbenzoic acid
• IUPAC Traditional name: 5-(cyclopropylsulfamoyl)-2-methylbenzoic acid
• Synonyms: 5-[(cyclopropylamino)sulfonyl]-2-methylbenzoic acid

Database IDs

• MDL Number: MFCD09042131
• PubChem SID: 164306905
• PubChem CID: 16226835

CALCULATED PROPERTIES

• Acid pKa: 3.6263626
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.43040252
• LogD (pH = 7.4): -1.8944995
• Log P: 1.4395214
• Molar Refractivity: 62.6212 cm^3
• Polarizability: 24.573536 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252 - 257°C
• Hydrophobicity(logP): 1.685

Product Information

• Purity: 95%