[3-carboxy-4-(trifluoromethyl)phenyl]-trimethylazanium;trifluoromethanesulfonic acid

C12H14F6NO5S+ — CID 87200181

IUPAC[3-carboxy-4-(trifluoromethyl)phenyl]-trimethylazanium;trifluoromethanesulfonic acid
SMILESC[N+](C)(C)c1ccc(C(F)(F)F)c(C(=O)O)c1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C11H12F3NO2.CHF3O3S/c1-15(2,3)7-4-5-9(11(12,13)14)8(6-7)10(16)17;2-1(3,4)8(5,6)7/h4-6H,1-3H3;(H,5,6,7)/p+1
InChIKeyNNKKHKODOZHUMG-UHFFFAOYSA-O
MW398.30 g/mol
LogP2.99
Rot. Bonds2

About [3-carboxy-4-(trifluoromethyl)phenyl]-trimethylazanium;trifluoromethanesulfonic acid

[3-carboxy-4-(trifluoromethyl)phenyl]-trimethylazanium;trifluoromethanesulfonic acid (PubChem CID 87200181) has the molecular formula C12H14F6NO5S+ and a molecular weight of 398.30 g/mol. Its IUPAC name is [3-carboxy-4-(trifluoromethyl)phenyl]-trimethylazanium;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name[3-carboxy-4-(trifluoromethyl)phenyl]-trimethylazanium;trifluoromethanesulfonic acid
PubChem CID87200181
Molecular FormulaC12H14F6NO5S+
Molecular Weight398.30 g/mol
Exact Mass398.05
IUPAC Name[3-carboxy-4-(trifluoromethyl)phenyl]-trimethylazanium;trifluoromethanesulfonic acid
SMILESC[N+](C)(C)c1ccc(C(F)(F)F)c(C(=O)O)c1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C11H12F3NO2.CHF3O3S/c1-15(2,3)7-4-5-9(11(12,13)14)8(6-7)10(16)17;2-1(3,4)8(5,6)7/h4-6H,1-3H3;(H,5,6,7)/p+1
InChIKeyNNKKHKODOZHUMG-UHFFFAOYSA-O
XLogP2.99
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'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 [3-carboxy-4-(trifluoromethyl)phenyl]-trimethylazanium;trifluoromethanesulfonic acid?
The IUPAC name of [3-carboxy-4-(trifluoromethyl)phenyl]-trimethylazanium;trifluoromethanesulfonic acid (CID 87200181) is [3-carboxy-4-(trifluoromethyl)phenyl]-trimethylazanium;trifluoromethanesulfonic acid.
What is the SMILES notation for [3-carboxy-4-(trifluoromethyl)phenyl]-trimethylazanium;trifluoromethanesulfonic acid?
The canonical SMILES for [3-carboxy-4-(trifluoromethyl)phenyl]-trimethylazanium;trifluoromethanesulfonic acid is C[N+](C)(C)c1ccc(C(F)(F)F)c(C(=O)O)c1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of [3-carboxy-4-(trifluoromethyl)phenyl]-trimethylazanium;trifluoromethanesulfonic acid?
The InChIKey is NNKKHKODOZHUMG-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H12F3NO2.CHF3O3S/c1-15(2,3)7-4-5-9(11(12,13)14)8(6-7)10(16)17;2-1(3,4)8(5,6)7/h4-6H,1-3H3;(H,5,6,7)/p+1.
What are the key properties of [3-carboxy-4-(trifluoromethyl)phenyl]-trimethylazanium;trifluoromethanesulfonic acid?
[3-carboxy-4-(trifluoromethyl)phenyl]-trimethylazanium;trifluoromethanesulfonic acid has a molecular weight of 398.30 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-4-(trifluoromethyl)phenyl]-trimethylazanium;trifluoromethanesulfonic acid is sourced from PubChem (CID 87200181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).