pentafluorophenyl 2-chlorobenzene-1-sulfonate

• ChemBase ID: 40677
• Molecular Formular: C12H4ClF5O3S
• Molecular Mass: 358.668376
• Monoisotopic Mass: 357.94898377
• SMILES: S(=O)(=O)(Oc1c(c(c(c(c1F)F)F)F)F)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1S(=O)(=O)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C12H4ClF5O3S/c13-5-3-1-2-4-6(5)22(19,20)21-12-10(17)8(15)7(14)9(16)11(12)18/h1-4H
• InChIKey: BONMTCGVYZSEEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl 2-chlorobenzene-1-sulfonate
• IUPAC Traditional name: pentafluorophenyl 2-chlorobenzenesulfonate
• Synonyms: 2,3,4,5,6-Pentafluorophenyl 2-chlorobenzenesulphonate; 2,3,4,5,6-Pentafluorophenyl 2-chlorobenzenesulfonate

Database IDs

• MDL Number: MFCD06659541
• PubChem SID: 162045440
• PubChem CID: 2783227

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.507626
• LogD (pH = 7.4): 4.507626
• Log P: 4.507626
• Molar Refractivity: 66.8272 cm^3
• Polarizability: 25.814404 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 97 °C; 96-97°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%