2,6-diethylbenzene-1-sulfonyl chloride

• ChemBase ID: 272216
• Molecular Formular: C10H13ClO2S
• Molecular Mass: 232.72702
• Monoisotopic Mass: 232.03247834
• SMILES: S(=O)(=O)(c1c(cccc1CC)CC)Cl
• Canonical SMILES: CCc1cccc(c1S(=O)(=O)Cl)CC
• InChI: InChI=1S/C10H13ClO2S/c1-3-8-6-5-7-9(4-2)10(8)14(11,12)13/h5-7H,3-4H2,1-2H3
• InChIKey: YQPLJLXHJANWKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diethylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2,6-diethylbenzenesulfonyl chloride
• Synonyms: 2,6-diethylbenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD09737915
• PubChem SID: 164328126
• PubChem CID: 16791123

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: 23.576881 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.226

Product Information

• Purity: 95%