2,5-dichloro-4-methoxybenzene-1-sulfonyl chloride

• ChemBase ID: 271015
• Molecular Formular: C7H5Cl3O3S
• Molecular Mass: 275.5368
• Monoisotopic Mass: 273.90249806
• SMILES: S(=O)(=O)(c1cc(c(cc1Cl)OC)Cl)Cl
• Canonical SMILES: COc1cc(Cl)c(cc1Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C7H5Cl3O3S/c1-13-6-2-5(9)7(3-4(6)8)14(10,11)12/h2-3H,1H3
• InChIKey: UXVBWWBVJVHLTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-4-methoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2,5-dichloro-4-methoxybenzenesulfonyl chloride
• Synonyms: 2,5-dichloro-4-methoxybenzenesulfonyl chloride; 2,5-dichloro-4-methoxybenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD11133920
• PubChem SID: 164326925
• PubChem CID: 43134433

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: 22.94074 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 1.474

Product Information

• Purity: 95%