(4-carboxy-3-fluorophenyl)-trimethylazanium;trifluoromethanesulfonic acid

C11H14F4NO5S+ — CID 87200240

IUPAC(4-carboxy-3-fluorophenyl)-trimethylazanium;trifluoromethanesulfonic acid
SMILESC[N+](C)(C)c1ccc(C(=O)O)c(F)c1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C10H12FNO2.CHF3O3S/c1-12(2,3)7-4-5-8(10(13)14)9(11)6-7;2-1(3,4)8(5,6)7/h4-6H,1-3H3;(H,5,6,7)/p+1
InChIKeyXUXTXSVLPIWZRS-UHFFFAOYSA-O
MW348.29 g/mol
LogP2.11
Rot. Bonds2

About (4-carboxy-3-fluorophenyl)-trimethylazanium;trifluoromethanesulfonic acid

(4-carboxy-3-fluorophenyl)-trimethylazanium;trifluoromethanesulfonic acid (PubChem CID 87200240) has the molecular formula C11H14F4NO5S+ and a molecular weight of 348.29 g/mol. Its IUPAC name is (4-carboxy-3-fluorophenyl)-trimethylazanium;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name(4-carboxy-3-fluorophenyl)-trimethylazanium;trifluoromethanesulfonic acid
PubChem CID87200240
Molecular FormulaC11H14F4NO5S+
Molecular Weight348.29 g/mol
Exact Mass348.05
IUPAC Name(4-carboxy-3-fluorophenyl)-trimethylazanium;trifluoromethanesulfonic acid
SMILESC[N+](C)(C)c1ccc(C(=O)O)c(F)c1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C10H12FNO2.CHF3O3S/c1-12(2,3)7-4-5-8(10(13)14)9(11)6-7;2-1(3,4)8(5,6)7/h4-6H,1-3H3;(H,5,6,7)/p+1
InChIKeyXUXTXSVLPIWZRS-UHFFFAOYSA-O
XLogP2.11
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.29
LogP ≤ 52.11
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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Related Compounds

[3-carboxy-4-(trifluoromethyl)phenyl]-trimethylazanium;trifluoromethanesulfonic acid
CID 87200181
(3-carboxy-4-methylsulfonylphenyl)-trimethylazanium;trifluoromethanesulfonic acid
CID 87200213
(4-carboxy-3-nitrophenyl)-trimethylazanium;trifluoromethanesulfonic acid
CID 87200167
[4-carboxy-3-(trifluoromethyl)phenyl]-trimethylazanium
CID 87200170
[3-carboxy-4-(trifluoromethyl)phenyl]-trimethylazanium;trifluoromethanesulfonate
CID 141202974
(4-carboxy-3-cyanophenyl)-trimethylazanium;trifluoromethanesulfonate
CID 141202988
2-fluoro-4-(trifluoromethylsulfonylamino)benzoic acid
CID 58727995
4-(tert-butylamino)-2-fluorobenzoic acid
CID 66789371
2-fluoro-4-(2-methylbut-3-yn-2-ylsulfamoyl)benzoic acid
CID 114284588
5-fluorobenzene-1,2,4-tricarboxylic acid
CID 139956779
2-fluoro-4-[(2-methyl-2-methylsulfonylpropyl)amino]benzoic acid
CID 115485540
(4-carboxyphenyl)-trimethylazanium bromide
CID 2828377

Frequently Asked Questions

What is the IUPAC name of (4-carboxy-3-fluorophenyl)-trimethylazanium;trifluoromethanesulfonic acid?
The IUPAC name of (4-carboxy-3-fluorophenyl)-trimethylazanium;trifluoromethanesulfonic acid (CID 87200240) is (4-carboxy-3-fluorophenyl)-trimethylazanium;trifluoromethanesulfonic acid.
What is the SMILES notation for (4-carboxy-3-fluorophenyl)-trimethylazanium;trifluoromethanesulfonic acid?
The canonical SMILES for (4-carboxy-3-fluorophenyl)-trimethylazanium;trifluoromethanesulfonic acid is C[N+](C)(C)c1ccc(C(=O)O)c(F)c1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of (4-carboxy-3-fluorophenyl)-trimethylazanium;trifluoromethanesulfonic acid?
The InChIKey is XUXTXSVLPIWZRS-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H12FNO2.CHF3O3S/c1-12(2,3)7-4-5-8(10(13)14)9(11)6-7;2-1(3,4)8(5,6)7/h4-6H,1-3H3;(H,5,6,7)/p+1.
What are the key properties of (4-carboxy-3-fluorophenyl)-trimethylazanium;trifluoromethanesulfonic acid?
(4-carboxy-3-fluorophenyl)-trimethylazanium;trifluoromethanesulfonic acid has a molecular weight of 348.29 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carboxy-3-fluorophenyl)-trimethylazanium;trifluoromethanesulfonic acid is sourced from PubChem (CID 87200240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).