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

• ChemBase ID: 234413
• Molecular Formular: C10H13ClO2S
• Molecular Mass: 232.72702
• Monoisotopic Mass: 232.03247834
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)C)CCCl
• Canonical SMILES: ClCCS(=O)(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C10H13ClO2S/c1-8-3-4-9(2)10(7-8)14(12,13)6-5-11/h3-4,7H,5-6H2,1-2H3
• InChIKey: HLINWILSHIFWQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06356455
• PubChem SID: 164290323
• PubChem CID: 2497408

CALCULATED PROPERTIES

• Acid pKa: 18.914434
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6570761
• LogD (pH = 7.4): 2.6570761
• Log P: 2.6570761
• Molar Refractivity: 58.9907 cm^3
• Polarizability: 23.518295 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.091

Product Information

• Purity: 95%