propane-1,2-diol;bis(trifluoromethanesulfonic acid)

C5H10F6O8S2 — CID 87128042

IUPACpropane-1,2-diol;bis(trifluoromethanesulfonic acid)
SMILESCC(O)CO.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C3H8O2.2CHF3O3S/c1-3(5)2-4;2*2-1(3,4)8(5,6)7/h3-5H,2H2,1H3;2*(H,5,6,7)
InChIKeyZTZIZXUFRMVJQR-UHFFFAOYSA-N
MW376.25 g/mol
LogP0.15
Rot. Bonds1

About propane-1,2-diol;bis(trifluoromethanesulfonic acid)

propane-1,2-diol;bis(trifluoromethanesulfonic acid) (PubChem CID 87128042) has the molecular formula C5H10F6O8S2 and a molecular weight of 376.25 g/mol. Its IUPAC name is propane-1,2-diol;bis(trifluoromethanesulfonic acid).

Molecular Properties

Compound Namepropane-1,2-diol;bis(trifluoromethanesulfonic acid)
PubChem CID87128042
Molecular FormulaC5H10F6O8S2
Molecular Weight376.25 g/mol
Exact Mass375.97
IUPAC Namepropane-1,2-diol;bis(trifluoromethanesulfonic acid)
SMILESCC(O)CO.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C3H8O2.2CHF3O3S/c1-3(5)2-4;2*2-1(3,4)8(5,6)7/h3-5H,2H2,1H3;2*(H,5,6,7)
InChIKeyZTZIZXUFRMVJQR-UHFFFAOYSA-N
XLogP0.15
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 propane-1,2-diol;bis(trifluoromethanesulfonic acid)?
The IUPAC name of propane-1,2-diol;bis(trifluoromethanesulfonic acid) (CID 87128042) is propane-1,2-diol;bis(trifluoromethanesulfonic acid).
What is the SMILES notation for propane-1,2-diol;bis(trifluoromethanesulfonic acid)?
The canonical SMILES for propane-1,2-diol;bis(trifluoromethanesulfonic acid) is CC(O)CO.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of propane-1,2-diol;bis(trifluoromethanesulfonic acid)?
The InChIKey is ZTZIZXUFRMVJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O2.2CHF3O3S/c1-3(5)2-4;2*2-1(3,4)8(5,6)7/h3-5H,2H2,1H3;2*(H,5,6,7).
What are the key properties of propane-1,2-diol;bis(trifluoromethanesulfonic acid)?
propane-1,2-diol;bis(trifluoromethanesulfonic acid) has a molecular weight of 376.25 g/mol, XLogP of 0.15, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1,2-diol;bis(trifluoromethanesulfonic acid) is sourced from PubChem (CID 87128042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).