2,2,2-trifluoroethyl N-(chlorosulfonyl)carbamate

• ChemBase ID: 275537
• Molecular Formular: C3H3ClF3NO4S
• Molecular Mass: 241.5734296
• Monoisotopic Mass: 240.94234092
• SMILES: S(=O)(=O)(NC(=O)OCC(F)(F)F)Cl
• Canonical SMILES: O=C(NS(=O)(=O)Cl)OCC(F)(F)F
• InChI: InChI=1S/C3H3ClF3NO4S/c4-13(10,11)8-2(9)12-1-3(5,6)7/h1H2,(H,8,9)
• InChIKey: JWZUIKHOHFWPHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(chlorosulfonyl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(chlorosulfonyl)carbamate
• Synonyms: 2,2,2-trifluoroethyl N-(chlorosulfonyl)carbamate

Database IDs

• MDL Number: MFCD12755403
• PubChem SID: 164331447
• PubChem CID: 46224118

CALCULATED PROPERTIES

• Acid pKa: 2.0832975
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.029690335
• LogD (pH = 7.4): -0.030964179
• Log P: 0.911964
• Molar Refractivity: 35.5175 cm^3
• Polarizability: 14.609954 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.576

Product Information

• Purity: 95%