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

• ChemBase ID: 266810
• Molecular Formular: C9H11ClO3S
• Molecular Mass: 234.69984
• Monoisotopic Mass: 234.01174289
• SMILES: S(=O)(=O)(c1c(cc(cc1)OCC)C)Cl
• Canonical SMILES: CCOc1ccc(c(c1)C)S(=O)(=O)Cl
• InChI: InChI=1S/C9H11ClO3S/c1-3-13-8-4-5-9(7(2)6-8)14(10,11)12/h4-6H,3H2,1-2H3
• InChIKey: YOBIIUNWEDKXHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09812181
• PubChem SID: 164322720
• PubChem CID: 12458762

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.632107
• LogD (pH = 7.4): 2.632107
• Log P: 2.632107
• Molar Refractivity: 56.5052 cm^3
• Polarizability: 22.535524 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.117

Product Information

• Purity: 95%