methane;methylsulfonyl trifluoromethanesulfonate;trifluoromethanesulfonic acid

C5H12F6O8S3 — CID 159894016

IUPACmethane;methylsulfonyl trifluoromethanesulfonate;trifluoromethanesulfonic acid
SMILESC.C.CS(=O)(=O)OS(=O)(=O)C(F)(F)F.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C2H3F3O5S2.CHF3O3S.2CH4/c1-11(6,7)10-12(8,9)2(3,4)5;2-1(3,4)8(5,6)7;;/h1H3;(H,5,6,7);2*1H4
InChIKeyNVCPJHROADEEEM-UHFFFAOYSA-N
MW410.33 g/mol
LogP1.48
Rot. Bonds2

About methane;methylsulfonyl trifluoromethanesulfonate;trifluoromethanesulfonic acid

methane;methylsulfonyl trifluoromethanesulfonate;trifluoromethanesulfonic acid (PubChem CID 159894016) has the molecular formula C5H12F6O8S3 and a molecular weight of 410.33 g/mol. Its IUPAC name is methane;methylsulfonyl trifluoromethanesulfonate;trifluoromethanesulfonic acid.

Molecular Properties

Compound Namemethane;methylsulfonyl trifluoromethanesulfonate;trifluoromethanesulfonic acid
PubChem CID159894016
Molecular FormulaC5H12F6O8S3
Molecular Weight410.33 g/mol
Exact Mass409.96
IUPAC Namemethane;methylsulfonyl trifluoromethanesulfonate;trifluoromethanesulfonic acid
SMILESC.C.CS(=O)(=O)OS(=O)(=O)C(F)(F)F.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C2H3F3O5S2.CHF3O3S.2CH4/c1-11(6,7)10-12(8,9)2(3,4)5;2-1(3,4)8(5,6)7;;/h1H3;(H,5,6,7);2*1H4
InChIKeyNVCPJHROADEEEM-UHFFFAOYSA-N
XLogP1.48
TPSA131.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.33
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 methane;methylsulfonyl trifluoromethanesulfonate;trifluoromethanesulfonic acid?
The IUPAC name of methane;methylsulfonyl trifluoromethanesulfonate;trifluoromethanesulfonic acid (CID 159894016) is methane;methylsulfonyl trifluoromethanesulfonate;trifluoromethanesulfonic acid.
What is the SMILES notation for methane;methylsulfonyl trifluoromethanesulfonate;trifluoromethanesulfonic acid?
The canonical SMILES for methane;methylsulfonyl trifluoromethanesulfonate;trifluoromethanesulfonic acid is C.C.CS(=O)(=O)OS(=O)(=O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of methane;methylsulfonyl trifluoromethanesulfonate;trifluoromethanesulfonic acid?
The InChIKey is NVCPJHROADEEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3F3O5S2.CHF3O3S.2CH4/c1-11(6,7)10-12(8,9)2(3,4)5;2-1(3,4)8(5,6)7;;/h1H3;(H,5,6,7);2*1H4.
What are the key properties of methane;methylsulfonyl trifluoromethanesulfonate;trifluoromethanesulfonic acid?
methane;methylsulfonyl trifluoromethanesulfonate;trifluoromethanesulfonic acid has a molecular weight of 410.33 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methylsulfonyl trifluoromethanesulfonate;trifluoromethanesulfonic acid is sourced from PubChem (CID 159894016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).