2,2,2-trifluoroethyl N-[(4-sulfamoylphenyl)methyl]carbamate

• ChemBase ID: 262373
• Molecular Formular: C10H11F3N2O4S
• Molecular Mass: 312.2655496
• Monoisotopic Mass: 312.0391625
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)OCC(F)(F)F)cc1)N
• Canonical SMILES: O=C(OCC(F)(F)F)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C10H11F3N2O4S/c11-10(12,13)6-19-9(16)15-5-7-1-3-8(4-2-7)20(14,17)18/h1-4H,5-6H2,(H,15,16)(H2,14,17,18)
• InChIKey: WRFNKRQIINADQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-[(4-sulfamoylphenyl)methyl]carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-[(4-sulfamoylphenyl)methyl]carbamate
• Synonyms: 2,2,2-trifluoroethyl N-[(4-sulfamoylphenyl)methyl]carbamate

Database IDs

• MDL Number: MFCD13195847
• PubChem SID: 164318283
• PubChem CID: 45792047

CALCULATED PROPERTIES

• Acid pKa: 10.152964
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0982704
• LogD (pH = 7.4): 1.0976
• Log P: 1.098279
• Molar Refractivity: 63.2068 cm^3
• Polarizability: 24.549582 Å^3
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 0.566

Product Information

• Purity: 95%