3-(cyclopentylsulfamoyl)benzoic acid

• ChemBase ID: 255175
• Molecular Formular: C12H15NO4S
• Molecular Mass: 269.3168
• Monoisotopic Mass: 269.07217897
• SMILES: S(=O)(=O)(NC1CCCC1)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)NC1CCCC1
• InChI: InChI=1S/C12H15NO4S/c14-12(15)9-4-3-7-11(8-9)18(16,17)13-10-5-1-2-6-10/h3-4,7-8,10,13H,1-2,5-6H2,(H,14,15)
• InChIKey: ZUBQTNFHDPACBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopentylsulfamoyl)benzoic acid
• IUPAC Traditional name: 3-(cyclopentylsulfamoyl)benzoic acid
• Synonyms: 3-[(cyclopentylamino)sulfonyl]benzoic acid

Database IDs

• MDL Number: MFCD08337765
• PubChem SID: 164311085
• PubChem CID: 16773326

CALCULATED PROPERTIES

• Acid pKa: 3.7452984
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.060190246
• LogD (pH = 7.4): -1.4720075
• Log P: 1.8152374
• Molar Refractivity: 66.782 cm^3
• Polarizability: 26.471922 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 2.604

Product Information

• Purity: 95%