2,3-dichloro-4-methoxybenzene-1-sulfonyl chloride

• ChemBase ID: 282677
• Molecular Formular: C7H5Cl3O3S
• Molecular Mass: 275.5368
• Monoisotopic Mass: 273.90249806
• SMILES: S(=O)(=O)(c1c(c(c(cc1)OC)Cl)Cl)Cl
• Canonical SMILES: COc1ccc(c(c1Cl)Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C7H5Cl3O3S/c1-13-4-2-3-5(14(10,11)12)7(9)6(4)8/h2-3H,1H3
• InChIKey: AJHJBAMQCLTOGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloro-4-methoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2,3-dichloro-4-methoxybenzenesulfonyl chloride
• Synonyms: 2,3-dichloro-4-methoxybenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD11133907
• PubChem SID: 180668208
• PubChem CID: 15914268

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.969967
• LogD (pH = 7.4): 2.969967
• Log P: 2.969967
• Molar Refractivity: 56.325 cm^3
• Polarizability: 22.969137 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 1.354

Product Information

• Purity: 95%