1-diiodomethanesulfonyl-4-methylbenzene

• ChemBase ID: 288368
• Molecular Formular: C8H8I2O2S
• Molecular Mass: 422.02186
• Monoisotopic Mass: 421.8334465
• SMILES: Cc1ccc(cc1)S(=O)(=O)C(I)I
• Canonical SMILES: IC(S(=O)(=O)c1ccc(cc1)C)I
• InChI: InChI=1S/C8H8I2O2S/c1-6-2-4-7(5-3-6)13(11,12)8(9)10/h2-5,8H,1H3
• InChIKey: XOILGBPDXMVFIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-diiodomethanesulfonyl-4-methylbenzene
• IUPAC Traditional name: 1-diiodomethanesulfonyl-4-methylbenzene
• Synonyms: 1-((Diiodomethyl)sulfonyl)-4-methylbenzene

Database IDs

• CAS Number: 20018-09-1
• MDL Number: MFCD00072720
• PubChem SID: 180673899
• PubChem CID: 62738

CALCULATED PROPERTIES

• Acid pKa: 18.485525
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.9304934
• LogD (pH = 7.4): 4.9304934
• Log P: 4.9304934
• Molar Refractivity: 70.5854 cm^3
• Polarizability: 28.549376 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%