4-(cyclopropylsulfamoyl)benzoic acid

• ChemBase ID: 118709
• Molecular Formular: C10H11NO4S
• Molecular Mass: 241.26364
• Monoisotopic Mass: 241.04087884
• SMILES: S(=O)(=O)(NC1CC1)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)S(=O)(=O)NC1CC1
• InChI: InChI=1S/C10H11NO4S/c12-10(13)7-1-5-9(6-2-7)16(14,15)11-8-3-4-8/h1-2,5-6,8,11H,3-4H2,(H,12,13)
• InChIKey: ZVLAZIIUYHMWIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopropylsulfamoyl)benzoic acid
• IUPAC Traditional name: 4-(cyclopropylsulfamoyl)benzoic acid
• Synonyms: 4-[(Cyclopropylamino)sulfonyl]benzoic acid

Database IDs

• CAS Number: 436092-71-6
• MDL Number: MFCD04035198
• PubChem SID: 162098638
• PubChem CID: 1134151

CALCULATED PROPERTIES

• Acid pKa: 3.5384593
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0285743
• LogD (pH = 7.4): -2.4378307
• Log P: 0.9261001
• Molar Refractivity: 57.58 cm^3
• Polarizability: 22.821253 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243 - 245°C
• Partition Coefficient: 1.331
• Hydrophobicity(logP): 1.486

Product Information

• Purity: 95%; 95+%