3-(4-cyclohexylbenzenesulfonamido)propanoic acid

• ChemBase ID: 239512
• Molecular Formular: C15H21NO4S
• Molecular Mass: 311.39654
• Monoisotopic Mass: 311.11912916
• SMILES: S(=O)(=O)(c1ccc(cc1)C1CCCCC1)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNS(=O)(=O)c1ccc(cc1)C1CCCCC1
• InChI: InChI=1S/C15H21NO4S/c17-15(18)10-11-16-21(19,20)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h6-9,12,16H,1-5,10-11H2,(H,17,18)
• InChIKey: WATMKOQCBUNILJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-cyclohexylbenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 3-(4-cyclohexylbenzenesulfonamido)propanoic acid
• Synonyms: 3-{[(4-cyclohexylphenyl)sulfonyl]amino}propanoic acid

Database IDs

• MDL Number: MFCD06357894
• PubChem SID: 164295422
• PubChem CID: 2512722

CALCULATED PROPERTIES

• Acid pKa: 3.3727746
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5193477
• LogD (pH = 7.4): -0.7771255
• Log P: 2.632938
• Molar Refractivity: 80.0882 cm^3
• Polarizability: 31.91662 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.386

Product Information

• Purity: 95%