3-ethylbenzene-1-sulfonyl chloride

• ChemBase ID: 235919
• Molecular Formular: C8H9ClO2S
• Molecular Mass: 204.67386
• Monoisotopic Mass: 204.00117821
• SMILES: S(=O)(=O)(c1cc(ccc1)CC)Cl
• Canonical SMILES: CCc1cccc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C8H9ClO2S/c1-2-7-4-3-5-8(6-7)12(9,10)11/h3-6H,2H2,1H3
• InChIKey: VIVGANIZOCUFFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-ethylbenzenesulfonyl chloride
• Synonyms: 3-ethylbenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD09740557
• PubChem SID: 164291829
• PubChem CID: 14574347

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.877539
• LogD (pH = 7.4): 2.877539
• Log P: 2.877539
• Molar Refractivity: 49.8944 cm^3
• Polarizability: 19.98482 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.198

Product Information

• Purity: 95%