2-(4-methoxyphenyl)ethane-1-sulfonyl chloride

• ChemBase ID: 804236
• Molecular Formular: C9H11ClO3S
• Molecular Mass: 234.69984
• Monoisotopic Mass: 234.01174289
• SMILES: C(Cc1ccc(cc1)OC)S(=O)(=O)Cl
• Canonical SMILES: COc1ccc(cc1)CCS(=O)(=O)Cl
• InChI: InChI=1S/C9H11ClO3S/c1-13-9-4-2-8(3-5-9)6-7-14(10,11)12/h2-5H,6-7H2,1H3
• InChIKey: SXSSVXAEIXMJIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)ethane-1-sulfonyl chloride
• IUPAC Traditional name: 2-(4-methoxyphenyl)ethanesulfonyl chloride
• Synonyms: 2-(4-METHOXYPHENYL)ETHANESULFONYL CHLORIDE

Database IDs

• CAS Number: 76653-14-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.812675
• LogD (pH = 7.4): 1.812675
• Log P: 1.812675
• Molar Refractivity: 56.0578 cm^3
• Polarizability: 22.646826 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%