(4-carboxy-3-cyanophenyl)-trimethylazanium;trifluoromethanesulfonate

C12H13F3N2O5S — CID 141202988

IUPAC(4-carboxy-3-cyanophenyl)-trimethylazanium;trifluoromethanesulfonate
SMILESC[N+](C)(C)c1ccc(C(=O)O)c(C#N)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H12N2O2.CHF3O3S/c1-13(2,3)9-4-5-10(11(14)15)8(6-9)7-12;2-1(3,4)8(5,6)7/h4-6H,1-3H3;(H,5,6,7)
InChIKeyXXLRCYCDSGPXRO-UHFFFAOYSA-N
MW354.31 g/mol
LogP1.50
Rot. Bonds2

About (4-carboxy-3-cyanophenyl)-trimethylazanium;trifluoromethanesulfonate

(4-carboxy-3-cyanophenyl)-trimethylazanium;trifluoromethanesulfonate (PubChem CID 141202988) has the molecular formula C12H13F3N2O5S and a molecular weight of 354.31 g/mol. Its IUPAC name is (4-carboxy-3-cyanophenyl)-trimethylazanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-carboxy-3-cyanophenyl)-trimethylazanium;trifluoromethanesulfonate
PubChem CID141202988
Molecular FormulaC12H13F3N2O5S
Molecular Weight354.31 g/mol
Exact Mass354.05
IUPAC Name(4-carboxy-3-cyanophenyl)-trimethylazanium;trifluoromethanesulfonate
SMILESC[N+](C)(C)c1ccc(C(=O)O)c(C#N)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H12N2O2.CHF3O3S/c1-13(2,3)9-4-5-10(11(14)15)8(6-9)7-12;2-1(3,4)8(5,6)7/h4-6H,1-3H3;(H,5,6,7)
InChIKeyXXLRCYCDSGPXRO-UHFFFAOYSA-N
XLogP1.50
TPSA118.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (4-carboxy-3-cyanophenyl)-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;trifluoromethanesulfonate
CID 141202974
(4-carboxy-3-nitrophenyl)-trimethylazanium;trifluoromethanesulfonic acid
CID 87200167
(4-carboxy-3-fluorophenyl)-trimethylazanium;trifluoromethanesulfonic acid
CID 87200240
[4-carboxy-3-(trifluoromethyl)phenyl]-trimethylazanium
CID 87200170
[3-carboxy-4-(trifluoromethyl)phenyl]-trimethylazanium;trifluoromethanesulfonic acid
CID 87200181
(3-carboxy-4-methylsulfonylphenyl)-trimethylazanium;trifluoromethanesulfonic acid
CID 87200213
2-cyano-4-nitrobenzoic acid
CID 14468708
1-(18F)fluoro-4-methylbenzene;methane;trifluoromethanesulfonate;trimethyl-(4-methylphenyl)azanium
CID 157104592
(3-carboxy-4-nitrophenyl)-trimethylazanium
CID 50991259
4-cyano-2,3-bis(trifluoromethyl)benzoic acid
CID 118815279
(4-carboxyphenyl)-trimethylazanium bromide
CID 2828377
4-cyano-2-methyl-3-methylsulfonylbenzoic acid
CID 68974813

Frequently Asked Questions

What is the IUPAC name of (4-carboxy-3-cyanophenyl)-trimethylazanium;trifluoromethanesulfonate?
The IUPAC name of (4-carboxy-3-cyanophenyl)-trimethylazanium;trifluoromethanesulfonate (CID 141202988) is (4-carboxy-3-cyanophenyl)-trimethylazanium;trifluoromethanesulfonate.
What is the SMILES notation for (4-carboxy-3-cyanophenyl)-trimethylazanium;trifluoromethanesulfonate?
The canonical SMILES for (4-carboxy-3-cyanophenyl)-trimethylazanium;trifluoromethanesulfonate is C[N+](C)(C)c1ccc(C(=O)O)c(C#N)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (4-carboxy-3-cyanophenyl)-trimethylazanium;trifluoromethanesulfonate?
The InChIKey is XXLRCYCDSGPXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2.CHF3O3S/c1-13(2,3)9-4-5-10(11(14)15)8(6-9)7-12;2-1(3,4)8(5,6)7/h4-6H,1-3H3;(H,5,6,7).
What are the key properties of (4-carboxy-3-cyanophenyl)-trimethylazanium;trifluoromethanesulfonate?
(4-carboxy-3-cyanophenyl)-trimethylazanium;trifluoromethanesulfonate has a molecular weight of 354.31 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carboxy-3-cyanophenyl)-trimethylazanium;trifluoromethanesulfonate is sourced from PubChem (CID 141202988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).