disodium;4,5-dihydroxybenzene-1,3-disulfonate;hydrate

C6H6Na2O9S2 — CID 2723960

IUPACdisodium;4,5-dihydroxybenzene-1,3-disulfonate;hydrate
SMILESO.O=S(=O)([O-])c1cc(O)c(O)c(S(=O)(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C6H6O8S2.2Na.H2O/c7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14;;;/h1-2,7-8H,(H,9,10,11)(H,12,13,14);;;1H2/q;2*+1;/p-2
InChIKeyZLRROLLKQDRDPI-UHFFFAOYSA-L
MW332.22 g/mol
LogP-7.91
Rot. Bonds2

About disodium;4,5-dihydroxybenzene-1,3-disulfonate;hydrate

disodium;4,5-dihydroxybenzene-1,3-disulfonate;hydrate (PubChem CID 2723960) has the molecular formula C6H6Na2O9S2 and a molecular weight of 332.22 g/mol. Its IUPAC name is disodium;4,5-dihydroxybenzene-1,3-disulfonate;hydrate.

Molecular Properties

Compound Namedisodium;4,5-dihydroxybenzene-1,3-disulfonate;hydrate
PubChem CID2723960
Molecular FormulaC6H6Na2O9S2
Molecular Weight332.22 g/mol
Exact Mass331.92
IUPAC Namedisodium;4,5-dihydroxybenzene-1,3-disulfonate;hydrate
SMILESO.O=S(=O)([O-])c1cc(O)c(O)c(S(=O)(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C6H6O8S2.2Na.H2O/c7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14;;;/h1-2,7-8H,(H,9,10,11)(H,12,13,14);;;1H2/q;2*+1;/p-2
InChIKeyZLRROLLKQDRDPI-UHFFFAOYSA-L
XLogP-7.91
TPSA186.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 5-7.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Tiron
CID 9001
4,5-Dihydroxy-1,3-benzenedisulfonic acid
CID 9002
Tiferron
CID 24181945
Phenoldisulfonic acid
CID 66787
3,4-Dihydroxybenzenesulfonic acid
CID 189003
Disodium;4,5-dihydroxybenzene-1,3-disulfonate
CID 101633791
CID 45157437
CID 45157437
CID 131674010
CID 131674010
3,4-Dihydroxybenzenesulfonate
CID 6857466
1,2-Benzenediol, 3,5-bis((trifluoromethyl)sulfonyl)-
CID 3079413
2,3-Dihydroxybenzenesulfonate
CID 9543247
2,3-Dihydroxybenzenesulfonic acid
CID 440983

Frequently Asked Questions

What is the IUPAC name of disodium;4,5-dihydroxybenzene-1,3-disulfonate;hydrate?
The IUPAC name of disodium;4,5-dihydroxybenzene-1,3-disulfonate;hydrate (CID 2723960) is disodium;4,5-dihydroxybenzene-1,3-disulfonate;hydrate.
What is the SMILES notation for disodium;4,5-dihydroxybenzene-1,3-disulfonate;hydrate?
The canonical SMILES for disodium;4,5-dihydroxybenzene-1,3-disulfonate;hydrate is O.O=S(=O)([O-])c1cc(O)c(O)c(S(=O)(=O)[O-])c1.[Na+].[Na+].
What is the InChIKey of disodium;4,5-dihydroxybenzene-1,3-disulfonate;hydrate?
The InChIKey is ZLRROLLKQDRDPI-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H6O8S2.2Na.H2O/c7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14;;;/h1-2,7-8H,(H,9,10,11)(H,12,13,14);;;1H2/q;2*+1;/p-2.
What are the key properties of disodium;4,5-dihydroxybenzene-1,3-disulfonate;hydrate?
disodium;4,5-dihydroxybenzene-1,3-disulfonate;hydrate has a molecular weight of 332.22 g/mol, XLogP of -7.91, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4,5-dihydroxybenzene-1,3-disulfonate;hydrate is sourced from PubChem (CID 2723960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).