(4-iodophenyl)methanesulfonyl chloride

• ChemBase ID: 295129
• Molecular Formular: C7H6ClIO2S
• Molecular Mass: 316.54381
• Monoisotopic Mass: 315.88217611
• SMILES: c1cc(ccc1CS(=O)(=O)Cl)I
• Canonical SMILES: Ic1ccc(cc1)CS(=O)(=O)Cl
• InChI: InChI=1S/C7H6ClIO2S/c8-12(10,11)5-6-1-3-7(9)4-2-6/h1-4H,5H2
• InChIKey: PKRGFJNLALDQAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-iodophenyl)methanesulfonyl chloride
• IUPAC Traditional name: (4-iodophenyl)methanesulfonyl chloride
• Synonyms: 4-Iodobenzylsulfonyl chloride; 4-Iodo-alpha-toluenesulfonyl chloride

Database IDs

• PubChem SID: 180680660
• PubChem CID: 57425483

CALCULATED PROPERTIES

• Acid pKa: 18.916145
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6106296
• LogD (pH = 7.4): 2.6106296
• Log P: 2.6106296
• Molar Refractivity: 58.2021 cm^3
• Polarizability: 23.609972 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Moisture & Light Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501

Product Information

• Purity: 98%