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

• ChemBase ID: 75405
• Molecular Formular: C12H7Cl3O3S
• Molecular Mass: 337.60618
• Monoisotopic Mass: 335.91814812
• SMILES: O(c1ccc(cc1)S(=O)(=O)Cl)c1ccc(c(c1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1Cl)Oc1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C12H7Cl3O3S/c13-11-6-3-9(7-12(11)14)18-8-1-4-10(5-2-8)19(15,16)17/h1-7H
• InChIKey: WSEZTLINFKIBOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dichlorophenoxy)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(3,4-dichlorophenoxy)benzenesulfonyl chloride
• Synonyms: 4-(3,4-Dichlorophenoxy)benzenesulphonyl chloride

Database IDs

• MDL Number: MFCD01631867
• PubChem SID: 162040323
• PubChem CID: 3694483

CALCULATED PROPERTIES

• Molar Refractivity: 76.1026 cm^3
• Polarizability: 30.576323 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6279254
• LogD (pH = 7.4): 4.6279254
• Log P: 4.6279254

PROPERTIES

Safety Information

• Storage Warning: Irritant