2,2,2-trifluoroethyl N-(3-phenylmethanesulfonylpropyl)carbamate

• ChemBase ID: 264601
• Molecular Formular: C13H16F3NO4S
• Molecular Mass: 339.3306496
• Monoisotopic Mass: 339.07521366
• SMILES: S(=O)(=O)(Cc1ccccc1)CCCNC(=O)OCC(F)(F)F
• Canonical SMILES: O=C(OCC(F)(F)F)NCCCS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C13H16F3NO4S/c14-13(15,16)10-21-12(18)17-7-4-8-22(19,20)9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,17,18)
• InChIKey: PWUAXEBXTLRCAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(3-phenylmethanesulfonylpropyl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(3-phenylmethanesulfonylpropyl)carbamate
• Synonyms: 2,2,2-trifluoroethyl N-[3-(phenylmethane)sulfonylpropyl]carbamate

Database IDs

• MDL Number: MFCD20731090
• PubChem SID: 164320511
• PubChem CID: 56828016

CALCULATED PROPERTIES

• Acid pKa: 12.553855
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3840897
• LogD (pH = 7.4): 1.384087
• Log P: 1.3840897
• Molar Refractivity: 74.3123 cm^3
• Polarizability: 28.788357 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.684

Product Information

• Purity: 95%