4-chloro-2-methoxybenzene-1-sulfonyl chloride

• ChemBase ID: 253741
• Molecular Formular: C7H6Cl2O3S
• Molecular Mass: 241.09174
• Monoisotopic Mass: 239.94147041
• SMILES: S(=O)(=O)(c1c(cc(cc1)Cl)OC)Cl
• Canonical SMILES: COc1cc(Cl)ccc1S(=O)(=O)Cl
• InChI: InChI=1S/C7H6Cl2O3S/c1-12-6-4-5(8)2-3-7(6)13(9,10)11/h2-4H,1H3
• InChIKey: JIFZOSWXWRNSFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-chloro-2-methoxybenzenesulfonyl chloride
• Synonyms: 4-chloro-2-methoxybenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD18393569
• PubChem SID: 164309651
• PubChem CID: 15725376

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: 20.929848 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 0.942

Product Information

• Purity: 95%