3-(cyclopentylsulfamoyl)-4-methoxybenzoic acid

• ChemBase ID: 232554
• Molecular Formular: C13H17NO5S
• Molecular Mass: 299.34278
• Monoisotopic Mass: 299.08274365
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1OC)NC1CCCC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)NC1CCCC1)C(=O)O
• InChI: InChI=1S/C13H17NO5S/c1-19-11-7-6-9(13(15)16)8-12(11)20(17,18)14-10-4-2-3-5-10/h6-8,10,14H,2-5H2,1H3,(H,15,16)
• InChIKey: GWUPJNYEWONPJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopentylsulfamoyl)-4-methoxybenzoic acid
• IUPAC Traditional name: 3-(cyclopentylsulfamoyl)-4-methoxybenzoic acid
• Synonyms: 3-[(cyclopentylamino)sulfonyl]-4-methoxybenzoic acid

Database IDs

• MDL Number: MFCD04614079
• PubChem SID: 164288464
• PubChem CID: 2466556

CALCULATED PROPERTIES

• Acid pKa: 4.057655
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.20333032
• LogD (pH = 7.4): -1.4695637
• Log P: 1.6575662
• Molar Refractivity: 73.2452 cm^3
• Polarizability: 29.025043 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): 2.22

Product Information

• Purity: 95%