2,2-dimethylpropanoic acid;trifluoromethanesulfonic acid

C6H11F3O5S — CID 160745002

IUPAC2,2-dimethylpropanoic acid;trifluoromethanesulfonic acid
SMILESCC(C)(C)C(=O)O.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C5H10O2.CHF3O3S/c1-5(2,3)4(6)7;2-1(3,4)8(5,6)7/h1-3H3,(H,6,7);(H,5,6,7)
InChIKeyRWBWYHFHHZPUKI-UHFFFAOYSA-N
MW252.21 g/mol
LogP1.51
Rot. Bonds

About 2,2-dimethylpropanoic acid;trifluoromethanesulfonic acid

2,2-dimethylpropanoic acid;trifluoromethanesulfonic acid (PubChem CID 160745002) has the molecular formula C6H11F3O5S and a molecular weight of 252.21 g/mol. Its IUPAC name is 2,2-dimethylpropanoic acid;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name2,2-dimethylpropanoic acid;trifluoromethanesulfonic acid
PubChem CID160745002
Molecular FormulaC6H11F3O5S
Molecular Weight252.21 g/mol
Exact Mass252.03
IUPAC Name2,2-dimethylpropanoic acid;trifluoromethanesulfonic acid
SMILESCC(C)(C)C(=O)O.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C5H10O2.CHF3O3S/c1-5(2,3)4(6)7;2-1(3,4)8(5,6)7/h1-3H3,(H,6,7);(H,5,6,7)
InChIKeyRWBWYHFHHZPUKI-UHFFFAOYSA-N
XLogP1.51
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.21
LogP ≤ 51.51
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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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoic acid;trifluoromethanesulfonic acid?
The IUPAC name of 2,2-dimethylpropanoic acid;trifluoromethanesulfonic acid (CID 160745002) is 2,2-dimethylpropanoic acid;trifluoromethanesulfonic acid.
What is the SMILES notation for 2,2-dimethylpropanoic acid;trifluoromethanesulfonic acid?
The canonical SMILES for 2,2-dimethylpropanoic acid;trifluoromethanesulfonic acid is CC(C)(C)C(=O)O.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 2,2-dimethylpropanoic acid;trifluoromethanesulfonic acid?
The InChIKey is RWBWYHFHHZPUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2.CHF3O3S/c1-5(2,3)4(6)7;2-1(3,4)8(5,6)7/h1-3H3,(H,6,7);(H,5,6,7).
What are the key properties of 2,2-dimethylpropanoic acid;trifluoromethanesulfonic acid?
2,2-dimethylpropanoic acid;trifluoromethanesulfonic acid has a molecular weight of 252.21 g/mol, XLogP of 1.51, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoic acid;trifluoromethanesulfonic acid is sourced from PubChem (CID 160745002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).