3-hydroxybenzenesulfonic acid

C6H6O4S — CID 11451

IUPAC3-hydroxybenzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(O)c1
InChIInChI=1S/C6H6O4S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4,7H,(H,8,9,10)
InChIKeyZCLXQTGLKVQKFD-UHFFFAOYSA-N
MW174.18 g/mol
LogP0.64
Rot. Bonds1

About 3-hydroxybenzenesulfonic acid

3-hydroxybenzenesulfonic acid (PubChem CID 11451) has the molecular formula C6H6O4S and a molecular weight of 174.18 g/mol. Its IUPAC name is 3-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name3-hydroxybenzenesulfonic acid
PubChem CID11451
Molecular FormulaC6H6O4S
Molecular Weight174.18 g/mol
Exact Mass174.00
IUPAC Name3-hydroxybenzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(O)c1
InChIInChI=1S/C6H6O4S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4,7H,(H,8,9,10)
InChIKeyZCLXQTGLKVQKFD-UHFFFAOYSA-N
XLogP0.64
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.18
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-hydroxybenzenesulfonic acid?
The IUPAC name of 3-hydroxybenzenesulfonic acid (CID 11451) is 3-hydroxybenzenesulfonic acid.
What is the SMILES notation for 3-hydroxybenzenesulfonic acid?
The canonical SMILES for 3-hydroxybenzenesulfonic acid is O=S(=O)(O)c1cccc(O)c1.
What is the InChIKey of 3-hydroxybenzenesulfonic acid?
The InChIKey is ZCLXQTGLKVQKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O4S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4,7H,(H,8,9,10).
What are the key properties of 3-hydroxybenzenesulfonic acid?
3-hydroxybenzenesulfonic acid has a molecular weight of 174.18 g/mol, XLogP of 0.64, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxybenzenesulfonic acid is sourced from PubChem (CID 11451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).