3-(3,5-dichlorophenoxy)benzene-1-sulfonyl chloride

• ChemBase ID: 76111
• Molecular Formular: C12H7Cl3O3S
• Molecular Mass: 337.60618
• Monoisotopic Mass: 335.91814812
• SMILES: S(=O)(=O)(c1cccc(c1)Oc1cc(cc(c1)Cl)Cl)Cl
• Canonical SMILES: Clc1cc(Oc2cccc(c2)S(=O)(=O)Cl)cc(c1)Cl
• InChI: InChI=1S/C12H7Cl3O3S/c13-8-4-9(14)6-11(5-8)18-10-2-1-3-12(7-10)19(15,16)17/h1-7H
• InChIKey: DVZUMPKGJNNKQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dichlorophenoxy)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-(3,5-dichlorophenoxy)benzenesulfonyl chloride
• Synonyms: [3-(3,5-dichlorophenoxy)phenyl]sulphonyl chloride

Database IDs

• MDL Number: MFCD02089486
• PubChem SID: 162041026
• PubChem CID: 3691656

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6279254
• LogD (pH = 7.4): 4.6279254
• Log P: 4.6279254
• Molar Refractivity: 76.1026 cm^3
• Polarizability: 30.558065 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true