4-(3,5-dichlorophenoxy)benzene-1-sulfonyl chloride

• ChemBase ID: 76159
• Molecular Formular: C12H7Cl3O3S
• Molecular Mass: 337.60618
• Monoisotopic Mass: 335.91814812
• SMILES: S(=O)(=O)(c1ccc(cc1)Oc1cc(cc(c1)Cl)Cl)Cl
• Canonical SMILES: Clc1cc(Oc2ccc(cc2)S(=O)(=O)Cl)cc(c1)Cl
• InChI: InChI=1S/C12H7Cl3O3S/c13-8-5-9(14)7-11(6-8)18-10-1-3-12(4-2-10)19(15,16)17/h1-7H
• InChIKey: ZHZQQEVNPGGWMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dichlorophenoxy)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(3,5-dichlorophenoxy)benzenesulfonyl chloride
• Synonyms: [4-(3,5-dichlorophenoxy)phenyl]sulphonyl chloride

Database IDs

• MDL Number: MFCD01631866
• PubChem SID: 162041074
• PubChem CID: 3682395

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: 30.557487 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true