ethane;trifluoromethanesulfonic acid

C3H7F3O3S — CID 87366591

IUPACethane;trifluoromethanesulfonic acid
SMILESCC.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C2H6.CHF3O3S/c1-2;2-1(3,4)8(5,6)7/h1-2H3;(H,5,6,7)
InChIKeyXOMXWOUGBWONJF-UHFFFAOYSA-N
MW180.15 g/mol
LogP1.42
Rot. Bonds

About ethane;trifluoromethanesulfonic acid

ethane;trifluoromethanesulfonic acid (PubChem CID 87366591) has the molecular formula C3H7F3O3S and a molecular weight of 180.15 g/mol. Its IUPAC name is ethane;trifluoromethanesulfonic acid.

Molecular Properties

Compound Nameethane;trifluoromethanesulfonic acid
PubChem CID87366591
Molecular FormulaC3H7F3O3S
Molecular Weight180.15 g/mol
Exact Mass180.01
IUPAC Nameethane;trifluoromethanesulfonic acid
SMILESCC.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C2H6.CHF3O3S/c1-2;2-1(3,4)8(5,6)7/h1-2H3;(H,5,6,7)
InChIKeyXOMXWOUGBWONJF-UHFFFAOYSA-N
XLogP1.42
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.15
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 ethane;trifluoromethanesulfonic acid?
The IUPAC name of ethane;trifluoromethanesulfonic acid (CID 87366591) is ethane;trifluoromethanesulfonic acid.
What is the SMILES notation for ethane;trifluoromethanesulfonic acid?
The canonical SMILES for ethane;trifluoromethanesulfonic acid is CC.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of ethane;trifluoromethanesulfonic acid?
The InChIKey is XOMXWOUGBWONJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6.CHF3O3S/c1-2;2-1(3,4)8(5,6)7/h1-2H3;(H,5,6,7).
What are the key properties of ethane;trifluoromethanesulfonic acid?
ethane;trifluoromethanesulfonic acid has a molecular weight of 180.15 g/mol, XLogP of 1.42, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;trifluoromethanesulfonic acid is sourced from PubChem (CID 87366591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).