2,2,2-trifluoroethyl N-(1,1-dioxo-1λ6-thiolan-3-yl)carbamate

• ChemBase ID: 262370
• Molecular Formular: C7H10F3NO4S
• Molecular Mass: 261.2188096
• Monoisotopic Mass: 261.02826347
• SMILES: S1(=O)(=O)CC(NC(=O)OCC(F)(F)F)CC1
• Canonical SMILES: O=C(NC1CCS(=O)(=O)C1)OCC(F)(F)F
• InChI: InChI=1S/C7H10F3NO4S/c8-7(9,10)4-15-6(12)11-5-1-2-16(13,14)3-5/h5H,1-4H2,(H,11,12)
• InChIKey: WAMSKHFFAJDMDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(1,1-dioxo-1λ^6-thiolan-3-yl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(1,1-dioxo-1λ^6-thiolan-3-yl)carbamate
• Synonyms: 2,2,2-trifluoroethyl N-(1,1-dioxo-1$l^{6}-thiolan-3-yl)carbamate

Database IDs

• MDL Number: MFCD13195844
• PubChem SID: 164318280
• PubChem CID: 45792044

CALCULATED PROPERTIES

• Acid pKa: 10.936395
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4521427
• LogD (pH = 7.4): -0.45225316
• Log P: -0.45214128
• Molar Refractivity: 46.9873 cm^3
• Polarizability: 18.868523 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): -0.54

Product Information

• Purity: 95%