4-hydroxybenzenesulfonate;pyridin-1-ium

C11H11NO4S — CID 121451813

IUPAC4-hydroxybenzenesulfonate;pyridin-1-ium
SMILESO=S(=O)([O-])c1ccc(O)cc1.c1cc[nH+]cc1
InChIInChI=1S/C6H6O4S.C5H5N/c7-5-1-3-6(4-2-5)11(8,9)10;1-2-4-6-5-3-1/h1-4,7H,(H,8,9,10);1-5H
InChIKeyAHKHCABWJGFHOG-UHFFFAOYSA-N
MW253.28 g/mol
LogP0.80
Rot. Bonds1

About 4-hydroxybenzenesulfonate;pyridin-1-ium

4-hydroxybenzenesulfonate;pyridin-1-ium (PubChem CID 121451813) has the molecular formula C11H11NO4S and a molecular weight of 253.28 g/mol. Its IUPAC name is 4-hydroxybenzenesulfonate;pyridin-1-ium.

Molecular Properties

Compound Name4-hydroxybenzenesulfonate;pyridin-1-ium
PubChem CID121451813
Molecular FormulaC11H11NO4S
Molecular Weight253.28 g/mol
Exact Mass253.04
IUPAC Name4-hydroxybenzenesulfonate;pyridin-1-ium
SMILESO=S(=O)([O-])c1ccc(O)cc1.c1cc[nH+]cc1
InChIInChI=1S/C6H6O4S.C5H5N/c7-5-1-3-6(4-2-5)11(8,9)10;1-2-4-6-5-3-1/h1-4,7H,(H,8,9,10);1-5H
InChIKeyAHKHCABWJGFHOG-UHFFFAOYSA-N
XLogP0.80
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxybenzenesulfonate;pyridin-1-ium?
The IUPAC name of 4-hydroxybenzenesulfonate;pyridin-1-ium (CID 121451813) is 4-hydroxybenzenesulfonate;pyridin-1-ium.
What is the SMILES notation for 4-hydroxybenzenesulfonate;pyridin-1-ium?
The canonical SMILES for 4-hydroxybenzenesulfonate;pyridin-1-ium is O=S(=O)([O-])c1ccc(O)cc1.c1cc[nH+]cc1.
What is the InChIKey of 4-hydroxybenzenesulfonate;pyridin-1-ium?
The InChIKey is AHKHCABWJGFHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O4S.C5H5N/c7-5-1-3-6(4-2-5)11(8,9)10;1-2-4-6-5-3-1/h1-4,7H,(H,8,9,10);1-5H.
What are the key properties of 4-hydroxybenzenesulfonate;pyridin-1-ium?
4-hydroxybenzenesulfonate;pyridin-1-ium has a molecular weight of 253.28 g/mol, XLogP of 0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybenzenesulfonate;pyridin-1-ium is sourced from PubChem (CID 121451813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).