4-[(3-sulfooxypyridin-1-ium-1-yl)methyl]benzoic acid

C13H12NO6S+ — CID 123585005

IUPAC4-[(3-sulfooxypyridin-1-ium-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(C[n+]2cccc(OS(=O)(=O)O)c2)cc1
InChIInChI=1S/C13H11NO6S/c15-13(16)11-5-3-10(4-6-11)8-14-7-1-2-12(9-14)20-21(17,18)19/h1-7,9H,8H2,(H-,15,16,17,18,19)/p+1
InChIKeyIXZGUXWIEODZFD-UHFFFAOYSA-O
MW310.31 g/mol
LogP0.90
Rot. Bonds5

About 4-[(3-sulfooxypyridin-1-ium-1-yl)methyl]benzoic acid

4-[(3-sulfooxypyridin-1-ium-1-yl)methyl]benzoic acid (PubChem CID 123585005) has the molecular formula C13H12NO6S+ and a molecular weight of 310.31 g/mol. Its IUPAC name is 4-[(3-sulfooxypyridin-1-ium-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-sulfooxypyridin-1-ium-1-yl)methyl]benzoic acid
PubChem CID123585005
Molecular FormulaC13H12NO6S+
Molecular Weight310.31 g/mol
Exact Mass310.04
IUPAC Name4-[(3-sulfooxypyridin-1-ium-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(C[n+]2cccc(OS(=O)(=O)O)c2)cc1
InChIInChI=1S/C13H11NO6S/c15-13(16)11-5-3-10(4-6-11)8-14-7-1-2-12(9-14)20-21(17,18)19/h1-7,9H,8H2,(H-,15,16,17,18,19)/p+1
InChIKeyIXZGUXWIEODZFD-UHFFFAOYSA-O
XLogP0.90
TPSA104.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-[(4-carboxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid fluoride
CID 69331044
1-[(4-fluorophenyl)methyl]pyridin-1-ium-3-carboxylic acid
CID 69331549
4-[[4-[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid
CID 86074431
1-[(3-methoxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid
CID 69331585
1-benzylpyridin-1-ium-3-carboxamide;1-[(4-carbamoylphenyl)methyl]pyridin-1-ium-3-carboxylic acid;bromide;fluoride
CID 69331520
1-[(4-nitrophenyl)methyl]pyridin-1-ium-3-carboxylic acid
CID 900978
(1-benzylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide
CID 11481
(4-benzylphenyl) hydrogen sulfate
CID 102532776
4-[(3-carbamoylpyridin-1-ium-1-yl)methyl]benzoate;hydrobromide
CID 171375945
(1-benzylpyridin-1-ium-3-yl) N,N-dimethylcarbamate;dihydrogen phosphate
CID 159443026
methyl 4-[[3-(benzylcarbamoyl)pyridin-1-ium-1-yl]methyl]benzoate
CID 4041208
4-[[4-[(Z)-2-(3-ethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]methyl]benzoic acid chloride
CID 82026375

Frequently Asked Questions

What is the IUPAC name of 4-[(3-sulfooxypyridin-1-ium-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[(3-sulfooxypyridin-1-ium-1-yl)methyl]benzoic acid (CID 123585005) is 4-[(3-sulfooxypyridin-1-ium-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(3-sulfooxypyridin-1-ium-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(3-sulfooxypyridin-1-ium-1-yl)methyl]benzoic acid is O=C(O)c1ccc(C[n+]2cccc(OS(=O)(=O)O)c2)cc1.
What is the InChIKey of 4-[(3-sulfooxypyridin-1-ium-1-yl)methyl]benzoic acid?
The InChIKey is IXZGUXWIEODZFD-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H11NO6S/c15-13(16)11-5-3-10(4-6-11)8-14-7-1-2-12(9-14)20-21(17,18)19/h1-7,9H,8H2,(H-,15,16,17,18,19)/p+1.
What are the key properties of 4-[(3-sulfooxypyridin-1-ium-1-yl)methyl]benzoic acid?
4-[(3-sulfooxypyridin-1-ium-1-yl)methyl]benzoic acid has a molecular weight of 310.31 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-sulfooxypyridin-1-ium-1-yl)methyl]benzoic acid is sourced from PubChem (CID 123585005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).