iodomethane;trifluoromethanesulfonic acid

C2H4F3IO3S — CID 87959782

IUPACiodomethane;trifluoromethanesulfonic acid
SMILESCI.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/CHF3O3S.CH3I/c2-1(3,4)8(5,6)7;1-2/h(H,5,6,7);1H3
InChIKeyOMSVVSPVMIYKIM-UHFFFAOYSA-N
MW292.02 g/mol
LogP1.45
Rot. Bonds

About iodomethane;trifluoromethanesulfonic acid

iodomethane;trifluoromethanesulfonic acid (PubChem CID 87959782) has the molecular formula C2H4F3IO3S and a molecular weight of 292.02 g/mol. Its IUPAC name is iodomethane;trifluoromethanesulfonic acid.

Molecular Properties

Compound Nameiodomethane;trifluoromethanesulfonic acid
PubChem CID87959782
Molecular FormulaC2H4F3IO3S
Molecular Weight292.02 g/mol
Exact Mass291.89
IUPAC Nameiodomethane;trifluoromethanesulfonic acid
SMILESCI.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/CHF3O3S.CH3I/c2-1(3,4)8(5,6)7;1-2/h(H,5,6,7);1H3
InChIKeyOMSVVSPVMIYKIM-UHFFFAOYSA-N
XLogP1.45
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.02
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of iodomethane;trifluoromethanesulfonic acid?
The IUPAC name of iodomethane;trifluoromethanesulfonic acid (CID 87959782) is iodomethane;trifluoromethanesulfonic acid.
What is the SMILES notation for iodomethane;trifluoromethanesulfonic acid?
The canonical SMILES for iodomethane;trifluoromethanesulfonic acid is CI.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of iodomethane;trifluoromethanesulfonic acid?
The InChIKey is OMSVVSPVMIYKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/CHF3O3S.CH3I/c2-1(3,4)8(5,6)7;1-2/h(H,5,6,7);1H3.
What are the key properties of iodomethane;trifluoromethanesulfonic acid?
iodomethane;trifluoromethanesulfonic acid has a molecular weight of 292.02 g/mol, XLogP of 1.45, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iodomethane;trifluoromethanesulfonic acid is sourced from PubChem (CID 87959782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).