sodium 4-hydroxy-9,10-dioxoanthracene-2-sulfonate

C14H7NaO6S — CID 23696251

IUPACsodium 4-hydroxy-9,10-dioxoanthracene-2-sulfonate
SMILESO=C1c2ccccc2C(=O)c2c(O)cc(S(=O)(=O)[O-])cc21.[Na+]
InChIInChI=1S/C14H8O6S.Na/c15-11-6-7(21(18,19)20)5-10-12(11)14(17)9-4-2-1-3-8(9)13(10)16;/h1-6,15H,(H,18,19,20);/q;+1/p-1
InChIKeyBCLGNHXUGAFUMG-UHFFFAOYSA-M
MW326.26 g/mol
LogP-1.92
Rot. Bonds1

About sodium 4-hydroxy-9,10-dioxoanthracene-2-sulfonate

sodium 4-hydroxy-9,10-dioxoanthracene-2-sulfonate (PubChem CID 23696251) has the molecular formula C14H7NaO6S and a molecular weight of 326.26 g/mol. Its IUPAC name is sodium 4-hydroxy-9,10-dioxoanthracene-2-sulfonate.

Molecular Properties

Compound Namesodium 4-hydroxy-9,10-dioxoanthracene-2-sulfonate
PubChem CID23696251
Molecular FormulaC14H7NaO6S
Molecular Weight326.26 g/mol
Exact Mass325.99
IUPAC Namesodium 4-hydroxy-9,10-dioxoanthracene-2-sulfonate
SMILESO=C1c2ccccc2C(=O)c2c(O)cc(S(=O)(=O)[O-])cc21.[Na+]
InChIInChI=1S/C14H8O6S.Na/c15-11-6-7(21(18,19)20)5-10-12(11)14(17)9-4-2-1-3-8(9)13(10)16;/h1-6,15H,(H,18,19,20);/q;+1/p-1
InChIKeyBCLGNHXUGAFUMG-UHFFFAOYSA-M
XLogP-1.92
TPSA111.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 5-1.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of sodium 4-hydroxy-9,10-dioxoanthracene-2-sulfonate?
The IUPAC name of sodium 4-hydroxy-9,10-dioxoanthracene-2-sulfonate (CID 23696251) is sodium 4-hydroxy-9,10-dioxoanthracene-2-sulfonate.
What is the SMILES notation for sodium 4-hydroxy-9,10-dioxoanthracene-2-sulfonate?
The canonical SMILES for sodium 4-hydroxy-9,10-dioxoanthracene-2-sulfonate is O=C1c2ccccc2C(=O)c2c(O)cc(S(=O)(=O)[O-])cc21.[Na+].
What is the InChIKey of sodium 4-hydroxy-9,10-dioxoanthracene-2-sulfonate?
The InChIKey is BCLGNHXUGAFUMG-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H8O6S.Na/c15-11-6-7(21(18,19)20)5-10-12(11)14(17)9-4-2-1-3-8(9)13(10)16;/h1-6,15H,(H,18,19,20);/q;+1/p-1.
What are the key properties of sodium 4-hydroxy-9,10-dioxoanthracene-2-sulfonate?
sodium 4-hydroxy-9,10-dioxoanthracene-2-sulfonate has a molecular weight of 326.26 g/mol, XLogP of -1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-hydroxy-9,10-dioxoanthracene-2-sulfonate is sourced from PubChem (CID 23696251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).