3-chloro-4-methoxybenzene-1-sulfonyl chloride

• ChemBase ID: 25787
• Molecular Formular: C7H6Cl2O3S
• Molecular Mass: 241.09174
• Monoisotopic Mass: 239.94147041
• SMILES: S(=O)(=O)(c1cc(c(cc1)OC)Cl)Cl
• Canonical SMILES: COc1ccc(cc1Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C7H6Cl2O3S/c1-12-7-3-2-5(4-6(7)8)13(9,10)11/h2-4H,1H3
• InChIKey: UMTPXDWZAKJPNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-methoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-chloro-4-methoxybenzenesulfonyl chloride
• Synonyms: 3-Chloro-4-methoxybenzenesulfonyl chloride

Database IDs

• CAS Number: 22952-43-8
• MDL Number: MFCD00625744
• PubChem SID: 160989094
• PubChem CID: 16767427

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3659222
• LogD (pH = 7.4): 2.3659222
• Log P: 2.3659222
• Molar Refractivity: 51.5202 cm^3
• Polarizability: 20.938612 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 0.712

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%