2-(4-cyclohexylbenzenesulfonamido)acetic acid

• ChemBase ID: 239582
• Molecular Formular: C14H19NO4S
• Molecular Mass: 297.36996
• Monoisotopic Mass: 297.10347909
• SMILES: S(=O)(=O)(NCC(=O)O)c1ccc(cc1)C1CCCCC1
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1ccc(cc1)C1CCCCC1
• InChI: InChI=1S/C14H19NO4S/c16-14(17)10-15-20(18,19)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h6-9,11,15H,1-5,10H2,(H,16,17)
• InChIKey: HVHJVTXFWWPGHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-cyclohexylbenzenesulfonamido)acetic acid
• IUPAC Traditional name: 4-cyclohexylbenzenesulfonamidoacetic acid
• Synonyms: {[(4-cyclohexylphenyl)sulfonyl]amino}acetic acid

Database IDs

• MDL Number: MFCD03237555
• PubChem SID: 164295492
• PubChem CID: 4182666

CALCULATED PROPERTIES

• Acid pKa: 2.8812802
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.1735352
• LogD (pH = 7.4): -1.0915982
• Log P: 2.3959253
• Molar Refractivity: 75.3888 cm^3
• Polarizability: 30.084347 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.308

Product Information

• Purity: 95%