5-chloro-2-ethoxy-4-methylbenzene-1-sulfonyl chloride

• ChemBase ID: 309446
• Molecular Formular: C9H10Cl2O3S
• Molecular Mass: 269.1449
• Monoisotopic Mass: 267.97277054
• SMILES: S(=O)(=O)(c1cc(c(cc1OCC)C)Cl)Cl
• Canonical SMILES: CCOc1cc(C)c(cc1S(=O)(=O)Cl)Cl
• InChI: InChI=1S/C9H10Cl2O3S/c1-3-14-8-4-6(2)7(10)5-9(8)15(11,12)13/h4-5H,3H2,1-2H3
• InChIKey: WAQSCJBSCMFRBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-ethoxy-4-methylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 5-chloro-2-ethoxy-4-methylbenzenesulfonyl chloride
• Synonyms: 5-chloro-2-ethoxy-4-methylbenzenesulfonyl chloride

Database IDs

• CAS Number: 1216234-07-9
• MDL Number: MFCD12402641

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2361517
• LogD (pH = 7.4): 3.2361517
• Log P: 3.2361517
• Molar Refractivity: 61.31 cm^3
• Polarizability: 24.47787 Å^3
• Polar Surface Area: 43.37 Å^2