1-(3-fluorobenzenesulfonamido)cyclohexane-1-carboxylic acid

• ChemBase ID: 267859
• Molecular Formular: C13H16FNO4S
• Molecular Mass: 301.3338432
• Monoisotopic Mass: 301.07840722
• SMILES: S(=O)(=O)(NC1(C(=O)O)CCCCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)S(=O)(=O)NC1(CCCCC1)C(=O)O
• InChI: InChI=1S/C13H16FNO4S/c14-10-5-4-6-11(9-10)20(18,19)15-13(12(16)17)7-2-1-3-8-13/h4-6,9,15H,1-3,7-8H2,(H,16,17)
• InChIKey: PBJPZEUMAHZSNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorobenzenesulfonamido)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-(3-fluorobenzenesulfonamido)cyclohexane-1-carboxylic acid
• Synonyms: 1-[(3-fluorobenzene)sulfonamido]cyclohexane-1-carboxylic acid

Database IDs

• MDL Number: MFCD06409424
• PubChem SID: 164323769
• PubChem CID: 25744221

CALCULATED PROPERTIES

• Acid pKa: 3.118291
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.09734664
• LogD (pH = 7.4): -1.0120888
• Log P: 2.4510555
• Molar Refractivity: 70.4676 cm^3
• Polarizability: 28.090073 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): 3.065

Product Information

• Purity: 95%