2-chlorophenyl chloranesulfonate

• ChemBase ID: 276064
• Molecular Formular: C6H4Cl2O3S
• Molecular Mass: 227.06516
• Monoisotopic Mass: 225.92582035
• SMILES: S(=O)(=O)(Oc1c(Cl)cccc1)Cl
• Canonical SMILES: Clc1ccccc1OS(=O)(=O)Cl
• InChI: InChI=1S/C6H4Cl2O3S/c7-5-3-1-2-4-6(5)11-12(8,9)10/h1-4H
• InChIKey: VRJAWYNMEVHFCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chlorophenyl chloranesulfonate
• IUPAC Traditional name: 2-chlorophenyl chloranesulfonate
• Synonyms: 2-chlorophenyl chloranesulfonate

Database IDs

• MDL Number: MFCD19200263
• PubChem SID: 164331974
• PubChem CID: 54593996

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5638082
• LogD (pH = 7.4): 2.5638082
• Log P: 2.5638082
• Molar Refractivity: 46.4072 cm^3
• Polarizability: 19.169096 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.279

Product Information

• Purity: 95%