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

• ChemBase ID: 258819
• Molecular Formular: C8H7Cl3OS
• Molecular Mass: 257.56458
• Monoisotopic Mass: 255.92831888
• SMILES: c1(S(=O)CCCl)cc(ccc1Cl)Cl
• Canonical SMILES: ClCCS(=O)c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C8H7Cl3OS/c9-3-4-13(12)8-5-6(10)1-2-7(8)11/h1-2,5H,3-4H2
• InChIKey: SDNCAEADPJTMKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dichloro-2-(2-chloroethanesulfinyl)benzene
• IUPAC Traditional name: 1,4-dichloro-2-(2-chloroethanesulfinyl)benzene
• Synonyms: 1,4-dichloro-2-[(2-chloroethane)sulfinyl]benzene

Database IDs

• MDL Number: MFCD11857870
• PubChem SID: 164314729
• PubChem CID: 43810806

CALCULATED PROPERTIES

• Acid pKa: 18.571058
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7314289
• LogD (pH = 7.4): 2.7314289
• Log P: 2.7314289
• Molar Refractivity: 59.4551 cm^3
• Polarizability: 23.287472 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 2.758

Product Information

• Purity: 95%