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

C11H14F3N2O7S+ — CID 87200167

IUPAC(4-carboxy-3-nitrophenyl)-trimethylazanium;trifluoromethanesulfonic acid
SMILESC[N+](C)(C)c1ccc(C(=O)O)c([N+](=O)[O-])c1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C10H12N2O4.CHF3O3S/c1-12(2,3)7-4-5-8(10(13)14)9(6-7)11(15)16;2-1(3,4)8(5,6)7/h4-6H,1-3H3;(H,5,6,7)/p+1
InChIKeyLOERVSBAHSORPC-UHFFFAOYSA-O
MW375.30 g/mol
LogP1.88
Rot. Bonds3

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

(4-carboxy-3-nitrophenyl)-trimethylazanium;trifluoromethanesulfonic acid (PubChem CID 87200167) has the molecular formula C11H14F3N2O7S+ and a molecular weight of 375.30 g/mol. Its IUPAC name is (4-carboxy-3-nitrophenyl)-trimethylazanium;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name(4-carboxy-3-nitrophenyl)-trimethylazanium;trifluoromethanesulfonic acid
PubChem CID87200167
Molecular FormulaC11H14F3N2O7S+
Molecular Weight375.30 g/mol
Exact Mass375.05
IUPAC Name(4-carboxy-3-nitrophenyl)-trimethylazanium;trifluoromethanesulfonic acid
SMILESC[N+](C)(C)c1ccc(C(=O)O)c([N+](=O)[O-])c1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C10H12N2O4.CHF3O3S/c1-12(2,3)7-4-5-8(10(13)14)9(6-7)11(15)16;2-1(3,4)8(5,6)7/h4-6H,1-3H3;(H,5,6,7)/p+1
InChIKeyLOERVSBAHSORPC-UHFFFAOYSA-O
XLogP1.88
TPSA134.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.30
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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

(4-carboxy-3-fluorophenyl)-trimethylazanium;trifluoromethanesulfonic acid
CID 87200240
(3-carboxy-4-nitrophenyl)-trimethylazanium
CID 50991259
[3-carboxy-4-(trifluoromethyl)phenyl]-trimethylazanium;trifluoromethanesulfonic acid
CID 87200181
(4-carboxy-2-nitrophenyl)-trimethylazanium;trifluoromethanesulfonic acid
CID 87200145
hydrogen peroxide;4-methylsulfonyl-2-nitrobenzoic acid
CID 175407877
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
(4-carboxy-3-cyanophenyl)-trimethylazanium;trifluoromethanesulfonate
CID 141202988
[4-carboxy-3-(trifluoromethyl)phenyl]-trimethylazanium
CID 87200170
[3-carboxy-4-(trifluoromethyl)phenyl]-trimethylazanium;trifluoromethanesulfonate
CID 141202974
4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid
CID 18966829
4-carboxy-3-nitrophenolate
CID 54708016
copper;2-nitro-4-propan-2-ylbenzoic acid
CID 175716699

Frequently Asked Questions

What is the IUPAC name of (4-carboxy-3-nitrophenyl)-trimethylazanium;trifluoromethanesulfonic acid?
The IUPAC name of (4-carboxy-3-nitrophenyl)-trimethylazanium;trifluoromethanesulfonic acid (CID 87200167) is (4-carboxy-3-nitrophenyl)-trimethylazanium;trifluoromethanesulfonic acid.
What is the SMILES notation for (4-carboxy-3-nitrophenyl)-trimethylazanium;trifluoromethanesulfonic acid?
The canonical SMILES for (4-carboxy-3-nitrophenyl)-trimethylazanium;trifluoromethanesulfonic acid is C[N+](C)(C)c1ccc(C(=O)O)c([N+](=O)[O-])c1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of (4-carboxy-3-nitrophenyl)-trimethylazanium;trifluoromethanesulfonic acid?
The InChIKey is LOERVSBAHSORPC-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H12N2O4.CHF3O3S/c1-12(2,3)7-4-5-8(10(13)14)9(6-7)11(15)16;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-nitrophenyl)-trimethylazanium;trifluoromethanesulfonic acid?
(4-carboxy-3-nitrophenyl)-trimethylazanium;trifluoromethanesulfonic acid has a molecular weight of 375.30 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carboxy-3-nitrophenyl)-trimethylazanium;trifluoromethanesulfonic acid is sourced from PubChem (CID 87200167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).