2,2,2-trifluoroethyl N-[3-(cyclopentanesulfonyl)phenyl]carbamate

• ChemBase ID: 264754
• Molecular Formular: C14H16F3NO4S
• Molecular Mass: 351.3413496
• Monoisotopic Mass: 351.07521366
• SMILES: S(=O)(=O)(c1cc(NC(=O)OCC(F)(F)F)ccc1)C1CCCC1
• Canonical SMILES: O=C(Nc1cccc(c1)S(=O)(=O)C1CCCC1)OCC(F)(F)F
• InChI: InChI=1S/C14H16F3NO4S/c15-14(16,17)9-22-13(19)18-10-4-3-7-12(8-10)23(20,21)11-5-1-2-6-11/h3-4,7-8,11H,1-2,5-6,9H2,(H,18,19)
• InChIKey: CJDPOVIWMBNUDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-[3-(cyclopentanesulfonyl)phenyl]carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-[3-(cyclopentanesulfonyl)phenyl]carbamate
• Synonyms: 2,2,2-trifluoroethyl N-[3-(cyclopentanesulfonyl)phenyl]carbamate

Database IDs

• MDL Number: MFCD16039990
• PubChem SID: 164320664
• PubChem CID: 47002279

CALCULATED PROPERTIES

• Acid pKa: 12.777361
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2847323
• LogD (pH = 7.4): 3.2847307
• Log P: 3.2847323
• Molar Refractivity: 78.2455 cm^3
• Polarizability: 29.856098 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 2.76

Product Information

• Purity: 95%