2,2,2-trifluoroethyl N-(4-methanesulfonylphenyl)carbamate

• ChemBase ID: 281092
• Molecular Formular: C10H10F3NO4S
• Molecular Mass: 297.2509096
• Monoisotopic Mass: 297.02826347
• SMILES: S(=O)(=O)(c1ccc(NC(=O)OCC(F)(F)F)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)S(=O)(=O)C)OCC(F)(F)F
• InChI: InChI=1S/C10H10F3NO4S/c1-19(16,17)8-4-2-7(3-5-8)14-9(15)18-6-10(11,12)13/h2-5H,6H2,1H3,(H,14,15)
• InChIKey: XTNCXCTYXJTBPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(4-methanesulfonylphenyl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(4-methanesulfonylphenyl)carbamate
• Synonyms: 2,2,2-trifluoroethyl 4-(methylsulfonyl)phenylcarbamate

Database IDs

• MDL Number: MFCD11099839
• PubChem SID: 180666623
• PubChem CID: 39871506

CALCULATED PROPERTIES

• Acid pKa: 12.581934
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6256521
• LogD (pH = 7.4): 1.6256493
• Log P: 1.6256521
• Molar Refractivity: 61.9983 cm^3
• Polarizability: 23.365372 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 1.288

Product Information

• Purity: 95%