2,5-dihydroxybenzenesulfonate

C6H5O5S- — CID 3625248

IUPAC2,5-dihydroxybenzenesulfonate
SMILESO=S(=O)([O-])c1cc(O)ccc1O
InChIInChI=1S/C6H6O5S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3,7-8H,(H,9,10,11)/p-1
InChIKeyIKQCSJBQLWJEPU-UHFFFAOYSA-M
MW189.17 g/mol
LogP0.00
Rot. Bonds1

About 2,5-dihydroxybenzenesulfonate

2,5-dihydroxybenzenesulfonate (PubChem CID 3625248) has the molecular formula C6H5O5S- and a molecular weight of 189.17 g/mol. Its IUPAC name is 2,5-dihydroxybenzenesulfonate.

Molecular Properties

Compound Name2,5-dihydroxybenzenesulfonate
PubChem CID3625248
Molecular FormulaC6H5O5S-
Molecular Weight189.17 g/mol
Exact Mass188.99
IUPAC Name2,5-dihydroxybenzenesulfonate
SMILESO=S(=O)([O-])c1cc(O)ccc1O
InChIInChI=1S/C6H6O5S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3,7-8H,(H,9,10,11)/p-1
InChIKeyIKQCSJBQLWJEPU-UHFFFAOYSA-M
XLogP0.00
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxybenzenesulfonate?
The IUPAC name of 2,5-dihydroxybenzenesulfonate (CID 3625248) is 2,5-dihydroxybenzenesulfonate.
What is the SMILES notation for 2,5-dihydroxybenzenesulfonate?
The canonical SMILES for 2,5-dihydroxybenzenesulfonate is O=S(=O)([O-])c1cc(O)ccc1O.
What is the InChIKey of 2,5-dihydroxybenzenesulfonate?
The InChIKey is IKQCSJBQLWJEPU-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6O5S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3,7-8H,(H,9,10,11)/p-1.
What are the key properties of 2,5-dihydroxybenzenesulfonate?
2,5-dihydroxybenzenesulfonate has a molecular weight of 189.17 g/mol, XLogP of 0.00, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxybenzenesulfonate is sourced from PubChem (CID 3625248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).