3-iodobenzene-1-sulfonyl chloride

• ChemBase ID: 254740
• Molecular Formular: C6H4ClIO2S
• Molecular Mass: 302.51723
• Monoisotopic Mass: 301.86652605
• SMILES: S(=O)(=O)(c1cc(I)ccc1)Cl
• Canonical SMILES: Ic1cccc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C6H4ClIO2S/c7-11(9,10)6-3-1-2-5(8)4-6/h1-4H
• InChIKey: PFIYKHNOMGYTGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-iodobenzenesulfonyl chloride
• Synonyms: 3-iodobenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD06409087
• PubChem SID: 164310650
• PubChem CID: 39766

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: 21.788174 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.293

Product Information

• Purity: 95%