2-(2-chloroethanesulfinyl)-1,4-dimethylbenzene

• ChemBase ID: 258884
• Molecular Formular: C10H13ClOS
• Molecular Mass: 216.72762
• Monoisotopic Mass: 216.03756372
• SMILES: c1(S(=O)CCCl)c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(cc1S(=O)CCCl)C
• InChI: InChI=1S/C10H13ClOS/c1-8-3-4-9(2)10(7-8)13(12)6-5-11/h3-4,7H,5-6H2,1-2H3
• InChIKey: ZFZKJTCSVOTPIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11857886
• PubChem SID: 164314794
• PubChem CID: 43810817

CALCULATED PROPERTIES

• Acid pKa: 18.687681
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5501823
• LogD (pH = 7.4): 2.5501823
• Log P: 2.5501823
• Molar Refractivity: 59.9279 cm^3
• Polarizability: 22.952866 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.141

Product Information

• Purity: 95%