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

C12H13F6NO5S — CID 141202974

IUPAC[3-carboxy-4-(trifluoromethyl)phenyl]-trimethylazanium;trifluoromethanesulfonate
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)
InChIKeyNNKKHKODOZHUMG-UHFFFAOYSA-N
MW397.29 g/mol
LogP2.65
Rot. Bonds2

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

[3-carboxy-4-(trifluoromethyl)phenyl]-trimethylazanium;trifluoromethanesulfonate (PubChem CID 141202974) has the molecular formula C12H13F6NO5S and a molecular weight of 397.29 g/mol. Its IUPAC name is [3-carboxy-4-(trifluoromethyl)phenyl]-trimethylazanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-carboxy-4-(trifluoromethyl)phenyl]-trimethylazanium;trifluoromethanesulfonate
PubChem CID141202974
Molecular FormulaC12H13F6NO5S
Molecular Weight397.29 g/mol
Exact Mass397.04
IUPAC Name[3-carboxy-4-(trifluoromethyl)phenyl]-trimethylazanium;trifluoromethanesulfonate
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)
InChIKeyNNKKHKODOZHUMG-UHFFFAOYSA-N
XLogP2.65
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.29
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze [3-carboxy-4-(trifluoromethyl)phenyl]-trimethylazanium;trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-carboxy-4-(trifluoromethyl)phenyl]-trimethylazanium;trifluoromethanesulfonic acid
CID 87200181
[4-carboxy-3-(trifluoromethyl)phenyl]-trimethylazanium
CID 87200170
(4-carboxy-3-cyanophenyl)-trimethylazanium;trifluoromethanesulfonate
CID 141202988
(3-carboxy-4-methylsulfonylphenyl)-trimethylazanium;trifluoromethanesulfonic acid
CID 87200213
(4-bromo-3-methoxycarbonylphenyl)-trimethylazanium;trifluoromethanesulfonate
CID 141202986
(4-carboxy-3-fluorophenyl)-trimethylazanium;trifluoromethanesulfonic acid
CID 87200240
(4-carboxy-3-nitrophenyl)-trimethylazanium;trifluoromethanesulfonic acid
CID 87200167
1-(18F)fluoro-4-methylbenzene;methane;trifluoromethanesulfonate;trimethyl-(4-methylphenyl)azanium
CID 157104592
(3-carboxy-4-nitrophenyl)-trimethylazanium
CID 50991259
(4-carboxy-2-fluorophenyl)-trimethylazanium;trifluoromethanesulfonate
CID 86624960
5-(hydroxymethyl)-2-(trifluoromethyl)benzoic acid
CID 10867785
5-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzoic acid
CID 115050580

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-4-(trifluoromethyl)phenyl]-trimethylazanium;trifluoromethanesulfonate?
The IUPAC name of [3-carboxy-4-(trifluoromethyl)phenyl]-trimethylazanium;trifluoromethanesulfonate (CID 141202974) is [3-carboxy-4-(trifluoromethyl)phenyl]-trimethylazanium;trifluoromethanesulfonate.
What is the SMILES notation for [3-carboxy-4-(trifluoromethyl)phenyl]-trimethylazanium;trifluoromethanesulfonate?
The canonical SMILES for [3-carboxy-4-(trifluoromethyl)phenyl]-trimethylazanium;trifluoromethanesulfonate 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;trifluoromethanesulfonate?
The InChIKey is NNKKHKODOZHUMG-UHFFFAOYSA-N. 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).
What are the key properties of [3-carboxy-4-(trifluoromethyl)phenyl]-trimethylazanium;trifluoromethanesulfonate?
[3-carboxy-4-(trifluoromethyl)phenyl]-trimethylazanium;trifluoromethanesulfonate has a molecular weight of 397.29 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-4-(trifluoromethyl)phenyl]-trimethylazanium;trifluoromethanesulfonate is sourced from PubChem (CID 141202974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).