propanoic acid;trifluoromethanesulfonic acid

C4H7F3O5S — CID 87886700

IUPACpropanoic acid;trifluoromethanesulfonic acid
SMILESCCC(=O)O.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C3H6O2.CHF3O3S/c1-2-3(4)5;2-1(3,4)8(5,6)7/h2H2,1H3,(H,4,5);(H,5,6,7)
InChIKeyTWIYSBCUPVTQIG-UHFFFAOYSA-N
MW224.16 g/mol
LogP0.88
Rot. Bonds1

About propanoic acid;trifluoromethanesulfonic acid

propanoic acid;trifluoromethanesulfonic acid (PubChem CID 87886700) has the molecular formula C4H7F3O5S and a molecular weight of 224.16 g/mol. Its IUPAC name is propanoic acid;trifluoromethanesulfonic acid.

Molecular Properties

Compound Namepropanoic acid;trifluoromethanesulfonic acid
PubChem CID87886700
Molecular FormulaC4H7F3O5S
Molecular Weight224.16 g/mol
Exact Mass224.00
IUPAC Namepropanoic acid;trifluoromethanesulfonic acid
SMILESCCC(=O)O.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C3H6O2.CHF3O3S/c1-2-3(4)5;2-1(3,4)8(5,6)7/h2H2,1H3,(H,4,5);(H,5,6,7)
InChIKeyTWIYSBCUPVTQIG-UHFFFAOYSA-N
XLogP0.88
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.16
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

Trifluoromethylsulfonyl propaneperoxoate
CID 21802821
2,3,3-Trifluoro-3-sulfopropanoic acid
CID 58422440
3,3-Difluoro-3-sulfopropanoic acid
CID 59623048
Acetic acid;trifluoromethanesulfonic acid
CID 87273891
2-Methylpropanoic acid;trifluoromethanesulfonic acid
CID 87347829
Trifluoromethylsulfonyl propanoate
CID 87886702
Acetic acid;scandium;trifluoromethanesulfonic acid
CID 87971329
Acetic acid;trifluoromethanesulfonic acid
CID 88669742
Difluoro(propanoyloxy)methanesulfonic acid
CID 118696010
Acetic acid;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 158113111
Butanoic acid;trifluoromethanesulfonic acid
CID 160482085
2,2-Dimethylpropanoic acid;trifluoromethanesulfonic acid
CID 160745002

Frequently Asked Questions

What is the IUPAC name of propanoic acid;trifluoromethanesulfonic acid?
The IUPAC name of propanoic acid;trifluoromethanesulfonic acid (CID 87886700) is propanoic acid;trifluoromethanesulfonic acid.
What is the SMILES notation for propanoic acid;trifluoromethanesulfonic acid?
The canonical SMILES for propanoic acid;trifluoromethanesulfonic acid is CCC(=O)O.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of propanoic acid;trifluoromethanesulfonic acid?
The InChIKey is TWIYSBCUPVTQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O2.CHF3O3S/c1-2-3(4)5;2-1(3,4)8(5,6)7/h2H2,1H3,(H,4,5);(H,5,6,7).
What are the key properties of propanoic acid;trifluoromethanesulfonic acid?
propanoic acid;trifluoromethanesulfonic acid has a molecular weight of 224.16 g/mol, XLogP of 0.88, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propanoic acid;trifluoromethanesulfonic acid is sourced from PubChem (CID 87886700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).