2,2,3,3,3-pentafluoropropane-1-sulfonyl chloride

• ChemBase ID: 246977
• Molecular Formular: C3H2ClF5O2S
• Molecular Mass: 232.556796
• Monoisotopic Mass: 231.93841908
• SMILES: C(C(F)(F)F)(CS(=O)(=O)Cl)(F)F
• Canonical SMILES: FC(C(F)(F)F)(CS(=O)(=O)Cl)F
• InChI: InChI=1S/C3H2ClF5O2S/c4-12(10,11)1-2(5,6)3(7,8)9/h1H2
• InChIKey: NPSRGYNPIJYHGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,3-pentafluoropropane-1-sulfonyl chloride
• IUPAC Traditional name: 2,2,3,3,3-pentafluoropropane-1-sulfonyl chloride
• Synonyms: 2,2,3,3,3-pentafluoropropane-1-sulfonyl chloride

Database IDs

• PubChem SID: 164302887
• PubChem CID: 71758125

CALCULATED PROPERTIES

• Acid pKa: 18.682474
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6129509
• LogD (pH = 7.4): 1.6129509
• Log P: 1.6129509
• Molar Refractivity: 30.3451 cm^3
• Polarizability: 12.479675 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.475

Product Information

• Purity: 95%