3,4-diethylbenzene-1-sulfonyl chloride

• ChemBase ID: 243680
• Molecular Formular: C10H13ClO2S
• Molecular Mass: 232.72702
• Monoisotopic Mass: 232.03247834
• SMILES: S(=O)(=O)(c1cc(c(cc1)CC)CC)Cl
• Canonical SMILES: CCc1cc(ccc1CC)S(=O)(=O)Cl
• InChI: InChI=1S/C10H13ClO2S/c1-3-8-5-6-10(14(11,12)13)7-9(8)4-2/h5-7H,3-4H2,1-2H3
• InChIKey: POFJTJWGZDPGGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-diethylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3,4-diethylbenzenesulfonyl chloride
• Synonyms: 3,4-diethylbenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD19200755
• PubChem SID: 164299590
• PubChem CID: 55280892

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8355289
• LogD (pH = 7.4): 3.8355289
• Log P: 3.8355289
• Molar Refractivity: 59.5366 cm^3
• Polarizability: 23.573717 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.176

Product Information

• Purity: 95%