3-carboxy-4-hydroxybenzenesulfonate;pyridin-1-ium-4-carboxylic acid

C13H11NO8S — CID 139074897

IUPAC3-carboxy-4-hydroxybenzenesulfonate;pyridin-1-ium-4-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)[O-])ccc1O.O=C(O)c1cc[nH+]cc1
InChIInChI=1S/C7H6O6S.C6H5NO2/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;8-6(9)5-1-3-7-4-2-5/h1-3,8H,(H,9,10)(H,11,12,13);1-4H,(H,8,9)
InChIKeyBQWWJTJKYBVFNL-UHFFFAOYSA-N
MW341.30 g/mol
LogP0.19
Rot. Bonds3

About 3-carboxy-4-hydroxybenzenesulfonate;pyridin-1-ium-4-carboxylic acid

3-carboxy-4-hydroxybenzenesulfonate;pyridin-1-ium-4-carboxylic acid (PubChem CID 139074897) has the molecular formula C13H11NO8S and a molecular weight of 341.30 g/mol. Its IUPAC name is 3-carboxy-4-hydroxybenzenesulfonate;pyridin-1-ium-4-carboxylic acid.

Molecular Properties

Compound Name3-carboxy-4-hydroxybenzenesulfonate;pyridin-1-ium-4-carboxylic acid
PubChem CID139074897
Molecular FormulaC13H11NO8S
Molecular Weight341.30 g/mol
Exact Mass341.02
IUPAC Name3-carboxy-4-hydroxybenzenesulfonate;pyridin-1-ium-4-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)[O-])ccc1O.O=C(O)c1cc[nH+]cc1
InChIInChI=1S/C7H6O6S.C6H5NO2/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;8-6(9)5-1-3-7-4-2-5/h1-3,8H,(H,9,10)(H,11,12,13);1-4H,(H,8,9)
InChIKeyBQWWJTJKYBVFNL-UHFFFAOYSA-N
XLogP0.19
TPSA166.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.30
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-carboxy-4-hydroxybenzenesulfonate;pyridin-1-ium-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-carboxy-4-hydroxybenzenesulfonate;pyridin-1-ium-4-carboxylic acid?
The IUPAC name of 3-carboxy-4-hydroxybenzenesulfonate;pyridin-1-ium-4-carboxylic acid (CID 139074897) is 3-carboxy-4-hydroxybenzenesulfonate;pyridin-1-ium-4-carboxylic acid.
What is the SMILES notation for 3-carboxy-4-hydroxybenzenesulfonate;pyridin-1-ium-4-carboxylic acid?
The canonical SMILES for 3-carboxy-4-hydroxybenzenesulfonate;pyridin-1-ium-4-carboxylic acid is O=C(O)c1cc(S(=O)(=O)[O-])ccc1O.O=C(O)c1cc[nH+]cc1.
What is the InChIKey of 3-carboxy-4-hydroxybenzenesulfonate;pyridin-1-ium-4-carboxylic acid?
The InChIKey is BQWWJTJKYBVFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O6S.C6H5NO2/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;8-6(9)5-1-3-7-4-2-5/h1-3,8H,(H,9,10)(H,11,12,13);1-4H,(H,8,9).
What are the key properties of 3-carboxy-4-hydroxybenzenesulfonate;pyridin-1-ium-4-carboxylic acid?
3-carboxy-4-hydroxybenzenesulfonate;pyridin-1-ium-4-carboxylic acid has a molecular weight of 341.30 g/mol, XLogP of 0.19, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxy-4-hydroxybenzenesulfonate;pyridin-1-ium-4-carboxylic acid is sourced from PubChem (CID 139074897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).