pentafluorophenyl 3,4-dichlorobenzene-1-sulfonate

• ChemBase ID: 40674
• Molecular Formular: C12H3Cl2F5O3S
• Molecular Mass: 393.113436
• Monoisotopic Mass: 391.91001142
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)OS(=O)(=O)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1Cl)S(=O)(=O)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C12H3Cl2F5O3S/c13-5-2-1-4(3-6(5)14)23(20,21)22-12-10(18)8(16)7(15)9(17)11(12)19/h1-3H
• InChIKey: KVWRAMAVWZLBLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl 3,4-dichlorobenzene-1-sulfonate
• IUPAC Traditional name: pentafluorophenyl 3,4-dichlorobenzenesulfonate
• Synonyms: 2,3,4,5,6-Pentafluorophenyl 3,4-dichlorobenzenesulphonate; 2,3,4,5,6-Pentafluorophenyl 3,4-dichlorobenzenesulfonate

Database IDs

• MDL Number: MFCD06659538
• PubChem SID: 162045437
• PubChem CID: 2783231

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.111671
• LogD (pH = 7.4): 5.111671
• Log P: 5.111671
• Molar Refractivity: 71.632 cm^3
• Polarizability: 27.835346 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 76 - 78 °C; 76-78°C

Safety Information

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

Product Information

• Purity: > 95%; >95%