3-hydroxybenzenesulfonate

C6H5O4S- — CID 3010346

IUPAC3-hydroxybenzenesulfonate
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)/p-1
InChIKeyZCLXQTGLKVQKFD-UHFFFAOYSA-M
MW173.17 g/mol
LogP0.30
Rot. Bonds1

About 3-hydroxybenzenesulfonate

3-hydroxybenzenesulfonate (PubChem CID 3010346) has the molecular formula C6H5O4S- and a molecular weight of 173.17 g/mol. Its IUPAC name is 3-hydroxybenzenesulfonate.

Molecular Properties

Compound Name3-hydroxybenzenesulfonate
PubChem CID3010346
Molecular FormulaC6H5O4S-
Molecular Weight173.17 g/mol
Exact Mass172.99
IUPAC Name3-hydroxybenzenesulfonate
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)/p-1
InChIKeyZCLXQTGLKVQKFD-UHFFFAOYSA-M
XLogP0.30
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 50.30
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 3-hydroxybenzenesulfonate?
The IUPAC name of 3-hydroxybenzenesulfonate (CID 3010346) is 3-hydroxybenzenesulfonate.
What is the SMILES notation for 3-hydroxybenzenesulfonate?
The canonical SMILES for 3-hydroxybenzenesulfonate is O=S(=O)([O-])c1cccc(O)c1.
What is the InChIKey of 3-hydroxybenzenesulfonate?
The InChIKey is ZCLXQTGLKVQKFD-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3-hydroxybenzenesulfonate?
3-hydroxybenzenesulfonate has a molecular weight of 173.17 g/mol, XLogP of 0.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxybenzenesulfonate is sourced from PubChem (CID 3010346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).