acetic acid;ethane-1,2-diol;trifluoromethanesulfonic acid

C5H11F3O7S — CID 87347476

IUPACacetic acid;ethane-1,2-diol;trifluoromethanesulfonic acid
SMILESCC(=O)O.O=S(=O)(O)C(F)(F)F.OCCO
InChIInChI=1S/C2H4O2.C2H6O2.CHF3O3S/c1-2(3)4;3-1-2-4;2-1(3,4)8(5,6)7/h1H3,(H,3,4);3-4H,1-2H2;(H,5,6,7)
InChIKeyANUHYMLNELTFFA-UHFFFAOYSA-N
MW272.20 g/mol
LogP-0.54
Rot. Bonds1

About acetic acid;ethane-1,2-diol;trifluoromethanesulfonic acid

acetic acid;ethane-1,2-diol;trifluoromethanesulfonic acid (PubChem CID 87347476) has the molecular formula C5H11F3O7S and a molecular weight of 272.20 g/mol. Its IUPAC name is acetic acid;ethane-1,2-diol;trifluoromethanesulfonic acid.

Molecular Properties

Compound Nameacetic acid;ethane-1,2-diol;trifluoromethanesulfonic acid
PubChem CID87347476
Molecular FormulaC5H11F3O7S
Molecular Weight272.20 g/mol
Exact Mass272.02
IUPAC Nameacetic acid;ethane-1,2-diol;trifluoromethanesulfonic acid
SMILESCC(=O)O.O=S(=O)(O)C(F)(F)F.OCCO
InChIInChI=1S/C2H4O2.C2H6O2.CHF3O3S/c1-2(3)4;3-1-2-4;2-1(3,4)8(5,6)7/h1H3,(H,3,4);3-4H,1-2H2;(H,5,6,7)
InChIKeyANUHYMLNELTFFA-UHFFFAOYSA-N
XLogP-0.54
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.20
LogP ≤ 5-0.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 acetic acid;ethane-1,2-diol;trifluoromethanesulfonic acid?
The IUPAC name of acetic acid;ethane-1,2-diol;trifluoromethanesulfonic acid (CID 87347476) is acetic acid;ethane-1,2-diol;trifluoromethanesulfonic acid.
What is the SMILES notation for acetic acid;ethane-1,2-diol;trifluoromethanesulfonic acid?
The canonical SMILES for acetic acid;ethane-1,2-diol;trifluoromethanesulfonic acid is CC(=O)O.O=S(=O)(O)C(F)(F)F.OCCO.
What is the InChIKey of acetic acid;ethane-1,2-diol;trifluoromethanesulfonic acid?
The InChIKey is ANUHYMLNELTFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4O2.C2H6O2.CHF3O3S/c1-2(3)4;3-1-2-4;2-1(3,4)8(5,6)7/h1H3,(H,3,4);3-4H,1-2H2;(H,5,6,7).
What are the key properties of acetic acid;ethane-1,2-diol;trifluoromethanesulfonic acid?
acetic acid;ethane-1,2-diol;trifluoromethanesulfonic acid has a molecular weight of 272.20 g/mol, XLogP of -0.54, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethane-1,2-diol;trifluoromethanesulfonic acid is sourced from PubChem (CID 87347476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).