disodium;2,5-dihydroxybenzene-1,3-disulfonate

C6H4Na2O8S2 — CID 3022572

IUPACdisodium;2,5-dihydroxybenzene-1,3-disulfonate
SMILESO=S(=O)([O-])c1cc(O)cc(S(=O)(=O)[O-])c1O.[Na+].[Na+]
InChIInChI=1S/C6H6O8S2.2Na/c7-3-1-4(15(9,10)11)6(8)5(2-3)16(12,13)14;;/h1-2,7-8H,(H,9,10,11)(H,12,13,14);;/q;2*+1/p-2
InChIKeyXYYHOGSZZTXVFK-UHFFFAOYSA-L
MW314.20 g/mol
LogP-7.09
Rot. Bonds2

About disodium;2,5-dihydroxybenzene-1,3-disulfonate

disodium;2,5-dihydroxybenzene-1,3-disulfonate (PubChem CID 3022572) has the molecular formula C6H4Na2O8S2 and a molecular weight of 314.20 g/mol. Its IUPAC name is disodium;2,5-dihydroxybenzene-1,3-disulfonate.

Molecular Properties

Compound Namedisodium;2,5-dihydroxybenzene-1,3-disulfonate
PubChem CID3022572
Molecular FormulaC6H4Na2O8S2
Molecular Weight314.20 g/mol
Exact Mass313.91
IUPAC Namedisodium;2,5-dihydroxybenzene-1,3-disulfonate
SMILESO=S(=O)([O-])c1cc(O)cc(S(=O)(=O)[O-])c1O.[Na+].[Na+]
InChIInChI=1S/C6H6O8S2.2Na/c7-3-1-4(15(9,10)11)6(8)5(2-3)16(12,13)14;;/h1-2,7-8H,(H,9,10,11)(H,12,13,14);;/q;2*+1/p-2
InChIKeyXYYHOGSZZTXVFK-UHFFFAOYSA-L
XLogP-7.09
TPSA154.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 5-7.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 disodium;2,5-dihydroxybenzene-1,3-disulfonate?
The IUPAC name of disodium;2,5-dihydroxybenzene-1,3-disulfonate (CID 3022572) is disodium;2,5-dihydroxybenzene-1,3-disulfonate.
What is the SMILES notation for disodium;2,5-dihydroxybenzene-1,3-disulfonate?
The canonical SMILES for disodium;2,5-dihydroxybenzene-1,3-disulfonate is O=S(=O)([O-])c1cc(O)cc(S(=O)(=O)[O-])c1O.[Na+].[Na+].
What is the InChIKey of disodium;2,5-dihydroxybenzene-1,3-disulfonate?
The InChIKey is XYYHOGSZZTXVFK-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H6O8S2.2Na/c7-3-1-4(15(9,10)11)6(8)5(2-3)16(12,13)14;;/h1-2,7-8H,(H,9,10,11)(H,12,13,14);;/q;2*+1/p-2.
What are the key properties of disodium;2,5-dihydroxybenzene-1,3-disulfonate?
disodium;2,5-dihydroxybenzene-1,3-disulfonate has a molecular weight of 314.20 g/mol, XLogP of -7.09, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2,5-dihydroxybenzene-1,3-disulfonate is sourced from PubChem (CID 3022572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).