(4-carboxy-2-fluorophenyl)-trimethylazanium;trifluoromethanesulfonate

C11H13F4NO5S — CID 86624960

IUPAC(4-carboxy-2-fluorophenyl)-trimethylazanium;trifluoromethanesulfonate
SMILESC[N+](C)(C)c1ccc(C(=O)O)cc1F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H12FNO2.CHF3O3S/c1-12(2,3)9-5-4-7(10(13)14)6-8(9)11;2-1(3,4)8(5,6)7/h4-6H,1-3H3;(H,5,6,7)
InChIKeyZTEJJZFXUYWTGA-UHFFFAOYSA-N
MW347.29 g/mol
LogP1.77
Rot. Bonds2

About (4-carboxy-2-fluorophenyl)-trimethylazanium;trifluoromethanesulfonate

(4-carboxy-2-fluorophenyl)-trimethylazanium;trifluoromethanesulfonate (PubChem CID 86624960) has the molecular formula C11H13F4NO5S and a molecular weight of 347.29 g/mol. Its IUPAC name is (4-carboxy-2-fluorophenyl)-trimethylazanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-carboxy-2-fluorophenyl)-trimethylazanium;trifluoromethanesulfonate
PubChem CID86624960
Molecular FormulaC11H13F4NO5S
Molecular Weight347.29 g/mol
Exact Mass347.05
IUPAC Name(4-carboxy-2-fluorophenyl)-trimethylazanium;trifluoromethanesulfonate
SMILESC[N+](C)(C)c1ccc(C(=O)O)cc1F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H12FNO2.CHF3O3S/c1-12(2,3)9-5-4-7(10(13)14)6-8(9)11;2-1(3,4)8(5,6)7/h4-6H,1-3H3;(H,5,6,7)
InChIKeyZTEJJZFXUYWTGA-UHFFFAOYSA-N
XLogP1.77
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 51.77
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 (4-carboxy-2-fluorophenyl)-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

(4-carboxy-2-fluorophenyl)-ethynyl-dimethylazanium
CID 118884121
(4-carboxy-2-nitrophenyl)-trimethylazanium;trifluoromethanesulfonic acid
CID 87200145
(2-fluoro-4-methoxycarbonylphenyl)-trimethylazanium
CID 59847662
trifluoromethanesulfonate;trimethyl-[4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]azanium
CID 135564395
(5-chloro-2-fluoro-4-methoxycarbonylphenyl)-trimethylazanium;trifluoromethanesulfonate
CID 141202980
(4-carboxy-3-cyanophenyl)-trimethylazanium;trifluoromethanesulfonate
CID 141202988
[3-carboxy-4-(trifluoromethyl)phenyl]-trimethylazanium;trifluoromethanesulfonate
CID 141202974
(4-carboxy-3-fluorophenyl)-trimethylazanium;trifluoromethanesulfonic acid
CID 87200240
3-fluoro-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 86661428
4-[2,2-dimethylpropyl(methyl)sulfamoyl]-3-fluorobenzoic acid
CID 79186791
4-chloro-3-fluorobenzoic acid
CID 2736536
3-fluoro-4-sulfinobenzoic acid
CID 154059584

Frequently Asked Questions

What is the IUPAC name of (4-carboxy-2-fluorophenyl)-trimethylazanium;trifluoromethanesulfonate?
The IUPAC name of (4-carboxy-2-fluorophenyl)-trimethylazanium;trifluoromethanesulfonate (CID 86624960) is (4-carboxy-2-fluorophenyl)-trimethylazanium;trifluoromethanesulfonate.
What is the SMILES notation for (4-carboxy-2-fluorophenyl)-trimethylazanium;trifluoromethanesulfonate?
The canonical SMILES for (4-carboxy-2-fluorophenyl)-trimethylazanium;trifluoromethanesulfonate is C[N+](C)(C)c1ccc(C(=O)O)cc1F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (4-carboxy-2-fluorophenyl)-trimethylazanium;trifluoromethanesulfonate?
The InChIKey is ZTEJJZFXUYWTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO2.CHF3O3S/c1-12(2,3)9-5-4-7(10(13)14)6-8(9)11;2-1(3,4)8(5,6)7/h4-6H,1-3H3;(H,5,6,7).
What are the key properties of (4-carboxy-2-fluorophenyl)-trimethylazanium;trifluoromethanesulfonate?
(4-carboxy-2-fluorophenyl)-trimethylazanium;trifluoromethanesulfonate has a molecular weight of 347.29 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carboxy-2-fluorophenyl)-trimethylazanium;trifluoromethanesulfonate is sourced from PubChem (CID 86624960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).