1-iodo-3,5-dimethanesulfonylbenzene

• ChemBase ID: 12311
• Molecular Formular: C8H9IO4S2
• Molecular Mass: 360.18913
• Monoisotopic Mass: 359.89869877
• SMILES: Ic1cc(cc(c1)S(=O)(=O)C)S(=O)(=O)C
• Canonical SMILES: Ic1cc(cc(c1)S(=O)(=O)C)S(=O)(=O)C
• InChI: InChI=1S/C8H9IO4S2/c1-14(10,11)7-3-6(9)4-8(5-7)15(2,12)13/h3-5H,1-2H3
• InChIKey: UYRUGPWPAUYCBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-3,5-dimethanesulfonylbenzene
• IUPAC Traditional name: 1-iodo-3,5-dimethanesulfonylbenzene
• Synonyms: 1-Iodo-3,5-bis(methylsulphonyl)benzene; 1-Iodo-3,5-bis(methylsulfonyl)benzene

Database IDs

• CAS Number: 849035-96-7
• MDL Number: MFCD04037973
• PubChem SID: 160975618
• PubChem CID: 2761098

CALCULATED PROPERTIES

• Acid pKa: 19.358385
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.58280736
• LogD (pH = 7.4): 0.58280736
• Log P: 0.58280736
• Molar Refractivity: 67.4277 cm^3
• Polarizability: 27.70696 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212°C(dec); 212(dec.)°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false