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

• ChemBase ID: 309453
• Molecular Formular: C7H6Cl2O3S
• Molecular Mass: 241.09174
• Monoisotopic Mass: 239.94147041
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)OC)Cl
• Canonical SMILES: COc1cc(ccc1Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C7H6Cl2O3S/c1-12-7-4-5(13(9,10)11)2-3-6(7)8/h2-4H,1H3
• InChIKey: RHOMFRDKCUYVOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 942199-60-2
• MDL Number: MFCD12402639

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: 20.942375 Å^3
• Polar Surface Area: 43.37 Å^2