$l^{1}-copper(1+) ion (trifluoromethyl)sulfanide

• ChemBase ID: 94640
• Molecular Formular: CCuF3S
• Molecular Mass: 164.6169096
• Monoisotopic Mass: 163.89687816
• SMILES: [S-]C(F)(F)F.[Cu+]
• Canonical SMILES: [S-]C(F)(F)F.[Cu+]
• InChI: InChI=1S/CHF3S.Cu/c2-1(3,4)5;/h5H;/q;+1/p-1
• InChIKey: BCCLDZVXWYCMMP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: $l^{1}-copper(1+) ion (trifluoromethyl)sulfanide
• IUPAC Traditional name: copper(1+) (trifluoromethyl)sulfanide
• Synonyms: Copper(I) trifluoromethanethiolate 80%

Database IDs

• CAS Number: 3872-23-9
• MDL Number: MFCD00059046
• PubChem SID: 162081294
• PubChem CID: 2736725

CALCULATED PROPERTIES

• Acid pKa: 5.1671085
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.7409848
• LogD (pH = 7.4): 1.0655106
• Log P: 2.1770794
• Molar Refractivity: 15.2095 cm^3
• Polarizability: 5.5835276 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Air Sensitive/Store under Argon