2-iodobenzene-1-sulfonyl chloride

• ChemBase ID: 10361
• Molecular Formular: C6H4ClIO2S
• Molecular Mass: 302.51723
• Monoisotopic Mass: 301.86652605
• SMILES: c1ccc(c(c1)S(=O)(=O)Cl)I
• Canonical SMILES: Ic1ccccc1S(=O)(=O)Cl
• InChI: InChI=1S/C6H4ClIO2S/c7-11(9,10)6-4-2-1-3-5(6)8/h1-4H
• InChIKey: ZPNWNLNPDRYULE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-iodobenzenesulfonyl chloride
• Synonyms: 2-Iodobenzenesulfonyl chloride; 2-Iodobenzenesulfonyl chloride, tech.; 2-Iodobenzenesulphonyl chloride; 2-iodobenzene-1-sulfonyl chloride

Database IDs

• CAS Number: 63059-29-0
• MDL Number: MFCD00833336
• PubChem SID: 160973668
• PubChem CID: 627400

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8484933
• LogD (pH = 7.4): 2.8484933
• Log P: 2.8484933
• Molar Refractivity: 53.6147 cm^3
• Polarizability: 21.79502 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-51°C

Safety Information

• Storage Warning: Corrosive; MOISTURE SENSITIVE, CORROSIVE
• TSCA Listed: false

Product Information

• Purity: 97%; TECH