3-carboxy-4-hydroxybenzenesulfonate;4-pyridin-1-ium-4-ylpyridine

C17H14N2O6S — CID 139147928

IUPAC3-carboxy-4-hydroxybenzenesulfonate;4-pyridin-1-ium-4-ylpyridine
SMILESO=C(O)c1cc(S(=O)(=O)[O-])ccc1O.c1cc(-c2cc[nH+]cc2)ccn1
InChIInChI=1S/C10H8N2.C7H6O6S/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-8H;1-3,8H,(H,9,10)(H,11,12,13)
InChIKeyCZVAMPKHURRYPS-UHFFFAOYSA-N
MW374.37 g/mol
LogP1.56
Rot. Bonds3

About 3-carboxy-4-hydroxybenzenesulfonate;4-pyridin-1-ium-4-ylpyridine

3-carboxy-4-hydroxybenzenesulfonate;4-pyridin-1-ium-4-ylpyridine (PubChem CID 139147928) has the molecular formula C17H14N2O6S and a molecular weight of 374.37 g/mol. Its IUPAC name is 3-carboxy-4-hydroxybenzenesulfonate;4-pyridin-1-ium-4-ylpyridine.

Molecular Properties

Compound Name3-carboxy-4-hydroxybenzenesulfonate;4-pyridin-1-ium-4-ylpyridine
PubChem CID139147928
Molecular FormulaC17H14N2O6S
Molecular Weight374.37 g/mol
Exact Mass374.06
IUPAC Name3-carboxy-4-hydroxybenzenesulfonate;4-pyridin-1-ium-4-ylpyridine
SMILESO=C(O)c1cc(S(=O)(=O)[O-])ccc1O.c1cc(-c2cc[nH+]cc2)ccn1
InChIInChI=1S/C10H8N2.C7H6O6S/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-8H;1-3,8H,(H,9,10)(H,11,12,13)
InChIKeyCZVAMPKHURRYPS-UHFFFAOYSA-N
XLogP1.56
TPSA141.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-Hydroxy-5-sulfobenzoic acid--2-(1H-indol-3-yl)-N-methylethan-1-amine (1/1)
CID 52630
Indole, 3-(2-(dimethylamino)ethyl)-, sulfosalicylate
CID 58944
2-Hydroxybenzoic acid--pyridine (1/1)
CID 54723183
Pyridinium 5-sulfosalicylate
CID 129880763
2-Hydroxy-5-(pyridin-4-ylsulfamoyl)benzoic acid
CID 4847495
2-Aminopyridinium 5-sulfosalicylate
CID 129880733
2-Hydroxypyridinium 5-sulfosalicylate monohydrate
CID 129880755
4-Aminopyridinium 3-carboxy-4-hydroxybenzenesulfonate sesquihydrate
CID 129881559
8-Hydroxyquinolinium 5-sulfosalicylate monohydrate
CID 139059299
2,6-Diaminopyridinium 5-sulfosalicylate monohydrate
CID 139059675
4-[2-(4-Pyridyl)ethenyl]pyridinium 2-carboxybenzenesulfonate
CID 139060201
3-Aminopyrimidinium 3-carboxy-4-hydroxybenzenesulfonate monohydrate
CID 139060249

Frequently Asked Questions

What is the IUPAC name of 3-carboxy-4-hydroxybenzenesulfonate;4-pyridin-1-ium-4-ylpyridine?
The IUPAC name of 3-carboxy-4-hydroxybenzenesulfonate;4-pyridin-1-ium-4-ylpyridine (CID 139147928) is 3-carboxy-4-hydroxybenzenesulfonate;4-pyridin-1-ium-4-ylpyridine.
What is the SMILES notation for 3-carboxy-4-hydroxybenzenesulfonate;4-pyridin-1-ium-4-ylpyridine?
The canonical SMILES for 3-carboxy-4-hydroxybenzenesulfonate;4-pyridin-1-ium-4-ylpyridine is O=C(O)c1cc(S(=O)(=O)[O-])ccc1O.c1cc(-c2cc[nH+]cc2)ccn1.
What is the InChIKey of 3-carboxy-4-hydroxybenzenesulfonate;4-pyridin-1-ium-4-ylpyridine?
The InChIKey is CZVAMPKHURRYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2.C7H6O6S/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-8H;1-3,8H,(H,9,10)(H,11,12,13).
What are the key properties of 3-carboxy-4-hydroxybenzenesulfonate;4-pyridin-1-ium-4-ylpyridine?
3-carboxy-4-hydroxybenzenesulfonate;4-pyridin-1-ium-4-ylpyridine has a molecular weight of 374.37 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxy-4-hydroxybenzenesulfonate;4-pyridin-1-ium-4-ylpyridine is sourced from PubChem (CID 139147928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).