1,4-dichloro-2-(2-chloroethanesulfonyl)benzene

• ChemBase ID: 234249
• Molecular Formular: C8H7Cl3O2S
• Molecular Mass: 273.56398
• Monoisotopic Mass: 271.9232335
• SMILES: S(=O)(=O)(c1cc(ccc1Cl)Cl)CCCl
• Canonical SMILES: ClCCS(=O)(=O)c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C8H7Cl3O2S/c9-3-4-14(12,13)8-5-6(10)1-2-7(8)11/h1-2,5H,3-4H2
• InChIKey: KDNWXZYRURONRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dichloro-2-(2-chloroethanesulfonyl)benzene
• IUPAC Traditional name: 1,4-dichloro-2-(2-chloroethanesulfonyl)benzene
• Synonyms: 1,4-dichloro-2-[(2-chloroethyl)sulfonyl]benzene

Database IDs

• MDL Number: MFCD06357414
• PubChem SID: 164290159
• PubChem CID: 7063504

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.8383229
• Log P: 2.8383229
• Molar Refractivity: 58.5179 cm^3
• Polarizability: 23.916897 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 18.803255
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8383229

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 2.689

Product Information

• Purity: 95%