5-ethyl-2-methoxybenzene-1-sulfonyl chloride

• ChemBase ID: 797757
• Molecular Formular: C9H11ClO3S
• Molecular Mass: 234.69984
• Monoisotopic Mass: 234.01174289
• SMILES: S(=O)(=O)(Cl)c1c(ccc(c1)CC)OC
• Canonical SMILES: CCc1ccc(c(c1)S(=O)(=O)Cl)OC
• InChI: InChI=1S/C9H11ClO3S/c1-3-7-4-5-8(13-2)9(6-7)14(10,11)12/h4-6H,3H2,1-2H3
• InChIKey: VHCODCZMAYFSHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-2-methoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 5-ethyl-2-methoxybenzenesulfonyl chloride
• Synonyms: 5-Ethyl-2-methoxybenzene sulfonyl chloride

Database IDs

• CAS Number: 88040-88-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7198677
• LogD (pH = 7.4): 2.7198677
• Log P: 2.7198677
• Molar Refractivity: 56.3576 cm^3
• Polarizability: 22.5364 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%