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

C12H17F3NO7S2+ — CID 87200213

IUPAC(3-carboxy-4-methylsulfonylphenyl)-trimethylazanium;trifluoromethanesulfonic acid
SMILESC[N+](C)(C)c1ccc(S(C)(=O)=O)c(C(=O)O)c1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C11H15NO4S.CHF3O3S/c1-12(2,3)8-5-6-10(17(4,15)16)9(7-8)11(13)14;2-1(3,4)8(5,6)7/h5-7H,1-4H3;(H,5,6,7)/p+1
InChIKeyUXOAZLQHWDPZGD-UHFFFAOYSA-O
MW408.40 g/mol
LogP1.38
Rot. Bonds3

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

(3-carboxy-4-methylsulfonylphenyl)-trimethylazanium;trifluoromethanesulfonic acid (PubChem CID 87200213) has the molecular formula C12H17F3NO7S2+ and a molecular weight of 408.40 g/mol. Its IUPAC name is (3-carboxy-4-methylsulfonylphenyl)-trimethylazanium;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name(3-carboxy-4-methylsulfonylphenyl)-trimethylazanium;trifluoromethanesulfonic acid
PubChem CID87200213
Molecular FormulaC12H17F3NO7S2+
Molecular Weight408.40 g/mol
Exact Mass408.04
IUPAC Name(3-carboxy-4-methylsulfonylphenyl)-trimethylazanium;trifluoromethanesulfonic acid
SMILESC[N+](C)(C)c1ccc(S(C)(=O)=O)c(C(=O)O)c1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C11H15NO4S.CHF3O3S/c1-12(2,3)8-5-6-10(17(4,15)16)9(7-8)11(13)14;2-1(3,4)8(5,6)7/h5-7H,1-4H3;(H,5,6,7)/p+1
InChIKeyUXOAZLQHWDPZGD-UHFFFAOYSA-O
XLogP1.38
TPSA125.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 51.38
H-Bond Donors ≤ 52
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'}

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Related Compounds

[3-carboxy-4-(trifluoromethyl)phenyl]-trimethylazanium;trifluoromethanesulfonic acid
CID 87200181
(4-carboxy-3-fluorophenyl)-trimethylazanium;trifluoromethanesulfonic acid
CID 87200240
2-methylsulfonyl-5-(trifluoromethyl)benzoic acid
CID 26598188
(4-carboxy-3-nitrophenyl)-trimethylazanium;trifluoromethanesulfonic acid
CID 87200167
[3-carboxy-4-(trifluoromethyl)phenyl]-trimethylazanium;trifluoromethanesulfonate
CID 141202974
[4-carboxy-3-(trifluoromethyl)phenyl]-trimethylazanium
CID 87200170
(4-carboxy-3-cyanophenyl)-trimethylazanium;trifluoromethanesulfonate
CID 141202988
4-fluoro-2-methylsulfonylbenzoic acid
CID 54524852
4-fluoro-5-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 22101359
methanamine;4-sulfobenzene-1,3-dicarboxylic acid
CID 173392445
2-chloro-3-hydroxy-4-methylsulfonylbenzoic acid
CID 11172758
(4-bromo-3-methoxycarbonylphenyl)-trimethylazanium;trifluoromethanesulfonate
CID 141202986

Frequently Asked Questions

What is the IUPAC name of (3-carboxy-4-methylsulfonylphenyl)-trimethylazanium;trifluoromethanesulfonic acid?
The IUPAC name of (3-carboxy-4-methylsulfonylphenyl)-trimethylazanium;trifluoromethanesulfonic acid (CID 87200213) is (3-carboxy-4-methylsulfonylphenyl)-trimethylazanium;trifluoromethanesulfonic acid.
What is the SMILES notation for (3-carboxy-4-methylsulfonylphenyl)-trimethylazanium;trifluoromethanesulfonic acid?
The canonical SMILES for (3-carboxy-4-methylsulfonylphenyl)-trimethylazanium;trifluoromethanesulfonic acid is C[N+](C)(C)c1ccc(S(C)(=O)=O)c(C(=O)O)c1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of (3-carboxy-4-methylsulfonylphenyl)-trimethylazanium;trifluoromethanesulfonic acid?
The InChIKey is UXOAZLQHWDPZGD-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H15NO4S.CHF3O3S/c1-12(2,3)8-5-6-10(17(4,15)16)9(7-8)11(13)14;2-1(3,4)8(5,6)7/h5-7H,1-4H3;(H,5,6,7)/p+1.
What are the key properties of (3-carboxy-4-methylsulfonylphenyl)-trimethylazanium;trifluoromethanesulfonic acid?
(3-carboxy-4-methylsulfonylphenyl)-trimethylazanium;trifluoromethanesulfonic acid has a molecular weight of 408.40 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxy-4-methylsulfonylphenyl)-trimethylazanium;trifluoromethanesulfonic acid is sourced from PubChem (CID 87200213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).