3-oxo-3H-1$l^{3},2-benziodaoxol-1-yl 4-methylbenzene-1-sulfonate

• ChemBase ID: 91439
• Molecular Formular: C14H11IO5S
• Molecular Mass: 418.20361
• Monoisotopic Mass: 417.93719245
• SMILES: O1C(=O)c2c(cccc2)[I]1OS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)O[I]1OC(=O)c2c1cccc2
• InChI: InChI=1S/C14H11IO5S/c1-10-6-8-11(9-7-10)21(17,18)20-15-13-5-3-2-4-12(13)14(16)19-15/h2-9H,1H3
• InChIKey: UARYLZXFSPDNRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-3H-1$l^{3},2-benziodaoxol-1-yl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 3-oxo-1$l^{3},2-benziodaoxol-1-yl 4-methylbenzenesulfonate
• Synonyms: 1-[[(4-Methylphenyl)sulphonyl]oxy]-1,2-benziodoxol-3(1H)-one

Database IDs

• CAS Number: 159950-96-6
• MDL Number: MFCD04038998
• PubChem SID: 162078138
• PubChem CID: 4589693

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.7446885
• LogD (pH = 7.4): 4.7446885
• Log P: 4.7446885
• Molar Refractivity: 86.2564 cm^3
• Polarizability: 35.0836 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant