4-(cyclopentylsulfamoyl)benzoic acid

• ChemBase ID: 114631
• Molecular Formular: C12H15NO4S
• Molecular Mass: 269.3168
• Monoisotopic Mass: 269.07217897
• SMILES: S(=O)(=O)(NC1CCCC1)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)S(=O)(=O)NC1CCCC1
• InChI: InChI=1S/C12H15NO4S/c14-12(15)9-5-7-11(8-6-9)18(16,17)13-10-3-1-2-4-10/h5-8,10,13H,1-4H2,(H,14,15)
• InChIKey: GSMNEBXKOSVTLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopentylsulfamoyl)benzoic acid
• IUPAC Traditional name: 4-(cyclopentylsulfamoyl)benzoic acid
• Synonyms: 4-[(Cyclopentylamino)sulfonyl]benzoic acid

Database IDs

• MDL Number: MFCD02743907
• PubChem SID: 162100221
• PubChem CID: 863785

CALCULATED PROPERTIES

• Acid pKa: 3.5384595
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.13943677
• LogD (pH = 7.4): -1.5486933
• Log P: 1.8152374
• Molar Refractivity: 66.782 cm^3
• Polarizability: 26.472519 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.215

Product Information

• Purity: 95+%