2,5-dichloro-3,6-dimethylbenzene-1-sulfonyl chloride

• ChemBase ID: 244847
• Molecular Formular: C8H7Cl3O2S
• Molecular Mass: 273.56398
• Monoisotopic Mass: 271.9232335
• SMILES: S(=O)(=O)(c1c(c(cc(c1Cl)C)Cl)C)Cl
• Canonical SMILES: Clc1cc(C)c(c(c1C)S(=O)(=O)Cl)Cl
• InChI: InChI=1S/C8H7Cl3O2S/c1-4-3-6(9)5(2)8(7(4)10)14(11,12)13/h3H,1-2H3
• InChIKey: QBTUHWBMGWMUGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-3,6-dimethylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2,5-dichloro-3,6-dimethylbenzenesulfonyl chloride
• Synonyms: 2,5-dichloro-3,6-dimethylbenzenesulfonyl chloride

Database IDs

• MDL Number: MFCD06655261
• PubChem SID: 164300757
• PubChem CID: 4961812

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.154481
• LogD (pH = 7.4): 4.154481
• Log P: 4.154481
• Molar Refractivity: 59.9442 cm^3
• Polarizability: 23.834784 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 2.594

Product Information

• Purity: 95%