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

• ChemBase ID: 251335
• Molecular Formular: C9H9F3N2O4S
• Molecular Mass: 298.2389696
• Monoisotopic Mass: 298.02351244
• SMILES: S(=O)(=O)(c1ccc(NC(=O)OCC(F)(F)F)cc1)N
• Canonical SMILES: O=C(Nc1ccc(cc1)S(=O)(=O)N)OCC(F)(F)F
• InChI: InChI=1S/C9H9F3N2O4S/c10-9(11,12)5-18-8(15)14-6-1-3-7(4-2-6)19(13,16)17/h1-4H,5H2,(H,14,15)(H2,13,16,17)
• InChIKey: JGMYLGVMFGZWCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07685908
• PubChem SID: 164307245
• PubChem CID: 8829800

CALCULATED PROPERTIES

• Acid pKa: 10.208741
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3913668
• LogD (pH = 7.4): 1.390777
• Log P: 1.3913743
• Molar Refractivity: 60.1526 cm^3
• Polarizability: 22.760286 Å^3
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 1.324

Product Information

• Purity: 95%