sodium;bis(3-hydroxy-9,10-dioxoanthracene-2-sulfonic acid);hydrate

C28H18NaO13S2+ — CID 126456623

IUPACsodium;bis(3-hydroxy-9,10-dioxoanthracene-2-sulfonic acid);hydrate
SMILESO.O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)O)c(O)cc21.O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)O)c(O)cc21.[Na+]
InChIInChI=1S/2C14H8O6S.Na.H2O/c2*15-11-5-9-10(6-12(11)21(18,19)20)14(17)8-4-2-1-3-7(8)13(9)16;;/h2*1-6,15H,(H,18,19,20);;1H2/q;;+1;
InChIKeyBWYXUMUFTGQFTL-UHFFFAOYSA-N
MW649.56 g/mol
LogP-0.99
Rot. Bonds2

About sodium;bis(3-hydroxy-9,10-dioxoanthracene-2-sulfonic acid);hydrate

sodium;bis(3-hydroxy-9,10-dioxoanthracene-2-sulfonic acid);hydrate (PubChem CID 126456623) has the molecular formula C28H18NaO13S2+ and a molecular weight of 649.56 g/mol. Its IUPAC name is sodium;bis(3-hydroxy-9,10-dioxoanthracene-2-sulfonic acid);hydrate.

Molecular Properties

Compound Namesodium;bis(3-hydroxy-9,10-dioxoanthracene-2-sulfonic acid);hydrate
PubChem CID126456623
Molecular FormulaC28H18NaO13S2+
Molecular Weight649.56 g/mol
Exact Mass649.01
IUPAC Namesodium;bis(3-hydroxy-9,10-dioxoanthracene-2-sulfonic acid);hydrate
SMILESO.O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)O)c(O)cc21.O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)O)c(O)cc21.[Na+]
InChIInChI=1S/2C14H8O6S.Na.H2O/c2*15-11-5-9-10(6-12(11)21(18,19)20)14(17)8-4-2-1-3-7(8)13(9)16;;/h2*1-6,15H,(H,18,19,20);;1H2/q;;+1;
InChIKeyBWYXUMUFTGQFTL-UHFFFAOYSA-N
XLogP-0.99
TPSA248.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.56
LogP ≤ 5-0.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxyanthracene-9,10-dione
CID 11031986
2,5-dihydroxy-4-phenylbenzenesulfonic acid
CID 168873086
sodium 1-hydroxy-9,10-dioxo-3-sulfoanthracen-2-olate
CID 78582561
3-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 56694105
9,10-dioxoanthracene-2-sulfonic acid;hydrate
CID 87345179
potassium;2,5-dihydroxybenzene-1,4-disulfonic acid;hydride
CID 173216903
sodium;anthracene-9,10-dione;hydride;sulfuric acid
CID 173166702
CID 174211187
CID 174211187
1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid
CID 142779227
CID 173398336
CID 173398336
lithium;9,10-dioxoanthracene-1-sulfonic acid;hydride
CID 174968408
2-hydroxy-4-phenyl-5-(1-phenylethyl)benzenesulfonic acid
CID 54384791

Frequently Asked Questions

What is the IUPAC name of sodium;bis(3-hydroxy-9,10-dioxoanthracene-2-sulfonic acid);hydrate?
The IUPAC name of sodium;bis(3-hydroxy-9,10-dioxoanthracene-2-sulfonic acid);hydrate (CID 126456623) is sodium;bis(3-hydroxy-9,10-dioxoanthracene-2-sulfonic acid);hydrate.
What is the SMILES notation for sodium;bis(3-hydroxy-9,10-dioxoanthracene-2-sulfonic acid);hydrate?
The canonical SMILES for sodium;bis(3-hydroxy-9,10-dioxoanthracene-2-sulfonic acid);hydrate is O.O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)O)c(O)cc21.O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)O)c(O)cc21.[Na+].
What is the InChIKey of sodium;bis(3-hydroxy-9,10-dioxoanthracene-2-sulfonic acid);hydrate?
The InChIKey is BWYXUMUFTGQFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H8O6S.Na.H2O/c2*15-11-5-9-10(6-12(11)21(18,19)20)14(17)8-4-2-1-3-7(8)13(9)16;;/h2*1-6,15H,(H,18,19,20);;1H2/q;;+1;.
What are the key properties of sodium;bis(3-hydroxy-9,10-dioxoanthracene-2-sulfonic acid);hydrate?
sodium;bis(3-hydroxy-9,10-dioxoanthracene-2-sulfonic acid);hydrate has a molecular weight of 649.56 g/mol, XLogP of -0.99, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;bis(3-hydroxy-9,10-dioxoanthracene-2-sulfonic acid);hydrate is sourced from PubChem (CID 126456623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).