1-iodo-3-methanesulfonylbenzene

• ChemBase ID: 816233
• Molecular Formular: C7H7IO2S
• Molecular Mass: 282.09875
• Monoisotopic Mass: 281.92114846
• SMILES: c1(cc(ccc1)S(=O)(=O)C)I
• Canonical SMILES: Ic1cccc(c1)S(=O)(=O)C
• InChI: InChI=1S/C7H7IO2S/c1-11(9,10)7-4-2-3-6(8)5-7/h2-5H,1H3
• InChIKey: XTSLBDJQPAYELB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-3-methanesulfonylbenzene
• IUPAC Traditional name: 1-iodo-3-methanesulfonylbenzene
• Synonyms: 1-IODO-3-(METHYLSULFONYL)BENZENE

Database IDs

• CAS Number: 139769-20-3

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.7424989
• Log P: 1.7424989
• Molar Refractivity: 53.4241 cm^3
• Polarizability: 21.574356 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 19.687155
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7424989

PROPERTIES

Product Information

• Purity: 98%