methylsulfanylmethane;2,2,2-trifluoroacetic acid;trifluoromethanesulfonic acid

C5H8F6O5S2 — CID 87383559

IUPACmethylsulfanylmethane;2,2,2-trifluoroacetic acid;trifluoromethanesulfonic acid
SMILESCSC.O=C(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C2HF3O2.C2H6S.CHF3O3S/c3-2(4,5)1(6)7;1-3-2;2-1(3,4)8(5,6)7/h(H,6,7);1-2H3;(H,5,6,7)
InChIKeyVAIVZRXJOVBCLL-UHFFFAOYSA-N
MW326.24 g/mol
LogP2.01
Rot. Bonds

About methylsulfanylmethane;2,2,2-trifluoroacetic acid;trifluoromethanesulfonic acid

methylsulfanylmethane;2,2,2-trifluoroacetic acid;trifluoromethanesulfonic acid (PubChem CID 87383559) has the molecular formula C5H8F6O5S2 and a molecular weight of 326.24 g/mol. Its IUPAC name is methylsulfanylmethane;2,2,2-trifluoroacetic acid;trifluoromethanesulfonic acid.

Molecular Properties

Compound Namemethylsulfanylmethane;2,2,2-trifluoroacetic acid;trifluoromethanesulfonic acid
PubChem CID87383559
Molecular FormulaC5H8F6O5S2
Molecular Weight326.24 g/mol
Exact Mass325.97
IUPAC Namemethylsulfanylmethane;2,2,2-trifluoroacetic acid;trifluoromethanesulfonic acid
SMILESCSC.O=C(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C2HF3O2.C2H6S.CHF3O3S/c3-2(4,5)1(6)7;1-3-2;2-1(3,4)8(5,6)7/h(H,6,7);1-2H3;(H,5,6,7)
InChIKeyVAIVZRXJOVBCLL-UHFFFAOYSA-N
XLogP2.01
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 methylsulfanylmethane;2,2,2-trifluoroacetic acid;trifluoromethanesulfonic acid?
The IUPAC name of methylsulfanylmethane;2,2,2-trifluoroacetic acid;trifluoromethanesulfonic acid (CID 87383559) is methylsulfanylmethane;2,2,2-trifluoroacetic acid;trifluoromethanesulfonic acid.
What is the SMILES notation for methylsulfanylmethane;2,2,2-trifluoroacetic acid;trifluoromethanesulfonic acid?
The canonical SMILES for methylsulfanylmethane;2,2,2-trifluoroacetic acid;trifluoromethanesulfonic acid is CSC.O=C(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of methylsulfanylmethane;2,2,2-trifluoroacetic acid;trifluoromethanesulfonic acid?
The InChIKey is VAIVZRXJOVBCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C2HF3O2.C2H6S.CHF3O3S/c3-2(4,5)1(6)7;1-3-2;2-1(3,4)8(5,6)7/h(H,6,7);1-2H3;(H,5,6,7).
What are the key properties of methylsulfanylmethane;2,2,2-trifluoroacetic acid;trifluoromethanesulfonic acid?
methylsulfanylmethane;2,2,2-trifluoroacetic acid;trifluoromethanesulfonic acid has a molecular weight of 326.24 g/mol, XLogP of 2.01, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfanylmethane;2,2,2-trifluoroacetic acid;trifluoromethanesulfonic acid is sourced from PubChem (CID 87383559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).