trifluoro-[iodo-bis(trifluoromethylsulfonyl)methyl]sulfonylmethane

C4F9IO6S3 — CID 141352262

IUPACtrifluoro-[iodo-bis(trifluoromethylsulfonyl)methyl]sulfonylmethane
SMILESO=S(=O)(C(F)(F)F)C(I)(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C4F9IO6S3/c5-1(6,7)21(15,16)4(14,22(17,18)2(8,9)10)23(19,20)3(11,12)13
InChIKeyJMRWDDJBDVECAV-UHFFFAOYSA-N
MW538.12 g/mol
LogP1.84
Rot. Bonds3

About trifluoro-[iodo-bis(trifluoromethylsulfonyl)methyl]sulfonylmethane

trifluoro-[iodo-bis(trifluoromethylsulfonyl)methyl]sulfonylmethane (PubChem CID 141352262) has the molecular formula C4F9IO6S3 and a molecular weight of 538.12 g/mol. Its IUPAC name is trifluoro-[iodo-bis(trifluoromethylsulfonyl)methyl]sulfonylmethane.

Molecular Properties

Compound Nametrifluoro-[iodo-bis(trifluoromethylsulfonyl)methyl]sulfonylmethane
PubChem CID141352262
Molecular FormulaC4F9IO6S3
Molecular Weight538.12 g/mol
Exact Mass537.78
IUPAC Nametrifluoro-[iodo-bis(trifluoromethylsulfonyl)methyl]sulfonylmethane
SMILESO=S(=O)(C(F)(F)F)C(I)(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C4F9IO6S3/c5-1(6,7)21(15,16)4(14,22(17,18)2(8,9)10)23(19,20)3(11,12)13
InChIKeyJMRWDDJBDVECAV-UHFFFAOYSA-N
XLogP1.84
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.12
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tris(trifluoromethylsulfonyl)methanol
CID 89484396
difluoro(iodo)methanesulfonyl iodide
CID 143365463
iodomethane;trifluoromethanesulfonic acid
CID 87959782
3-methyl-3-(trifluoromethylsulfonyl)pentane
CID 88539345
trifluoromethylsulfonylazanide
CID 18339154
trifluoromethanesulfonic acid;hydrofluoride
CID 87139590
trifluoro(methylsulfonyl)methane
CID 11215049
trifluoro(methanidylsulfonyl)methane
CID 22078458
platinum;trifluoromethanesulfonic acid
CID 87655055
bis(trifluoromethanesulfonic acid);ytterbium
CID 72641674
osmium;bis(trifluoromethanesulfonic acid)
CID 174919112
trifluoromethanesulfonic acid;zinc
CID 45051803

Frequently Asked Questions

What is the IUPAC name of trifluoro-[iodo-bis(trifluoromethylsulfonyl)methyl]sulfonylmethane?
The IUPAC name of trifluoro-[iodo-bis(trifluoromethylsulfonyl)methyl]sulfonylmethane (CID 141352262) is trifluoro-[iodo-bis(trifluoromethylsulfonyl)methyl]sulfonylmethane.
What is the SMILES notation for trifluoro-[iodo-bis(trifluoromethylsulfonyl)methyl]sulfonylmethane?
The canonical SMILES for trifluoro-[iodo-bis(trifluoromethylsulfonyl)methyl]sulfonylmethane is O=S(=O)(C(F)(F)F)C(I)(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of trifluoro-[iodo-bis(trifluoromethylsulfonyl)methyl]sulfonylmethane?
The InChIKey is JMRWDDJBDVECAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4F9IO6S3/c5-1(6,7)21(15,16)4(14,22(17,18)2(8,9)10)23(19,20)3(11,12)13.
What are the key properties of trifluoro-[iodo-bis(trifluoromethylsulfonyl)methyl]sulfonylmethane?
trifluoro-[iodo-bis(trifluoromethylsulfonyl)methyl]sulfonylmethane has a molecular weight of 538.12 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[iodo-bis(trifluoromethylsulfonyl)methyl]sulfonylmethane is sourced from PubChem (CID 141352262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).