2-methylpropanoic acid;trifluoromethanesulfonic acid

C5H9F3O5S — CID 87347829

IUPAC2-methylpropanoic acid;trifluoromethanesulfonic acid
SMILESCC(C)C(=O)O.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C4H8O2.CHF3O3S/c1-3(2)4(5)6;2-1(3,4)8(5,6)7/h3H,1-2H3,(H,5,6);(H,5,6,7)
InChIKeyVWMJAVKXIWYBGP-UHFFFAOYSA-N
MW238.18 g/mol
LogP1.12
Rot. Bonds1

About 2-methylpropanoic acid;trifluoromethanesulfonic acid

2-methylpropanoic acid;trifluoromethanesulfonic acid (PubChem CID 87347829) has the molecular formula C5H9F3O5S and a molecular weight of 238.18 g/mol. Its IUPAC name is 2-methylpropanoic acid;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name2-methylpropanoic acid;trifluoromethanesulfonic acid
PubChem CID87347829
Molecular FormulaC5H9F3O5S
Molecular Weight238.18 g/mol
Exact Mass238.01
IUPAC Name2-methylpropanoic acid;trifluoromethanesulfonic acid
SMILESCC(C)C(=O)O.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C4H8O2.CHF3O3S/c1-3(2)4(5)6;2-1(3,4)8(5,6)7/h3H,1-2H3,(H,5,6);(H,5,6,7)
InChIKeyVWMJAVKXIWYBGP-UHFFFAOYSA-N
XLogP1.12
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.18
LogP ≤ 51.12
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

Isobutyryl triflate
CID 13068596
Propanoic acid;trifluoromethanesulfonic acid
CID 87886700
Acetic acid;trifluoromethanesulfonic acid
CID 88669742
2-(Ethylsulfonylsulfanylmethyl)-3,3,3-trifluoropropanoic acid
CID 151749785
Butanoic acid;trifluoromethanesulfonic acid
CID 160482085
2,2-Dimethylpropanoic acid;trifluoromethanesulfonic acid
CID 160745002
Tris(2-methylpropanoic acid);trifluoromethanesulfonic acid
CID 173612599
3,3,3-Trifluoro-2-(sulfomethyl)propanoic acid
CID 162541847
3-Fluoro-2-methylpropanoic acid;methanesulfonic acid
CID 126617991
Fluoromethane;methanesulfonic acid;propanoic acid
CID 157726869
Methanesulfonic acid;2-methylpropanoic acid
CID 175218700

Frequently Asked Questions

What is the IUPAC name of 2-methylpropanoic acid;trifluoromethanesulfonic acid?
The IUPAC name of 2-methylpropanoic acid;trifluoromethanesulfonic acid (CID 87347829) is 2-methylpropanoic acid;trifluoromethanesulfonic acid.
What is the SMILES notation for 2-methylpropanoic acid;trifluoromethanesulfonic acid?
The canonical SMILES for 2-methylpropanoic acid;trifluoromethanesulfonic acid is CC(C)C(=O)O.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 2-methylpropanoic acid;trifluoromethanesulfonic acid?
The InChIKey is VWMJAVKXIWYBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.CHF3O3S/c1-3(2)4(5)6;2-1(3,4)8(5,6)7/h3H,1-2H3,(H,5,6);(H,5,6,7).
What are the key properties of 2-methylpropanoic acid;trifluoromethanesulfonic acid?
2-methylpropanoic acid;trifluoromethanesulfonic acid has a molecular weight of 238.18 g/mol, XLogP of 1.12, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropanoic acid;trifluoromethanesulfonic acid is sourced from PubChem (CID 87347829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).