sodium 2,5-dihydroxybenzenesulfonate

C6H5NaO5S — CID 23663438

IUPACsodium 2,5-dihydroxybenzenesulfonate
SMILESO=S(=O)([O-])c1cc(O)ccc1O.[Na+]
InChIInChI=1S/C6H6O5S.Na/c7-4-1-2-5(8)6(3-4)12(9,10)11;/h1-3,7-8H,(H,9,10,11);/q;+1/p-1
InChIKeyKICVIQZBYBXLQD-UHFFFAOYSA-M
MW212.16 g/mol
LogP-2.99
Rot. Bonds1

About sodium 2,5-dihydroxybenzenesulfonate

sodium 2,5-dihydroxybenzenesulfonate (PubChem CID 23663438) has the molecular formula C6H5NaO5S and a molecular weight of 212.16 g/mol. Its IUPAC name is sodium 2,5-dihydroxybenzenesulfonate.

Molecular Properties

Compound Namesodium 2,5-dihydroxybenzenesulfonate
PubChem CID23663438
Molecular FormulaC6H5NaO5S
Molecular Weight212.16 g/mol
Exact Mass211.98
IUPAC Namesodium 2,5-dihydroxybenzenesulfonate
SMILESO=S(=O)([O-])c1cc(O)ccc1O.[Na+]
InChIInChI=1S/C6H6O5S.Na/c7-4-1-2-5(8)6(3-4)12(9,10)11;/h1-3,7-8H,(H,9,10,11);/q;+1/p-1
InChIKeyKICVIQZBYBXLQD-UHFFFAOYSA-M
XLogP-2.99
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.16
LogP ≤ 5-2.99
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 sodium 2,5-dihydroxybenzenesulfonate?
The IUPAC name of sodium 2,5-dihydroxybenzenesulfonate (CID 23663438) is sodium 2,5-dihydroxybenzenesulfonate.
What is the SMILES notation for sodium 2,5-dihydroxybenzenesulfonate?
The canonical SMILES for sodium 2,5-dihydroxybenzenesulfonate is O=S(=O)([O-])c1cc(O)ccc1O.[Na+].
What is the InChIKey of sodium 2,5-dihydroxybenzenesulfonate?
The InChIKey is KICVIQZBYBXLQD-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6O5S.Na/c7-4-1-2-5(8)6(3-4)12(9,10)11;/h1-3,7-8H,(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium 2,5-dihydroxybenzenesulfonate?
sodium 2,5-dihydroxybenzenesulfonate has a molecular weight of 212.16 g/mol, XLogP of -2.99, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,5-dihydroxybenzenesulfonate is sourced from PubChem (CID 23663438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).