sodium 9,10-dioxoanthracene-1-sulfonate

C14H7NaO5S — CID 517266

IUPACsodium 9,10-dioxoanthracene-1-sulfonate
SMILESO=C1c2ccccc2C(=O)c2c1cccc2S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C14H8O5S.Na/c15-13-8-4-1-2-5-9(8)14(16)12-10(13)6-3-7-11(12)20(17,18)19;/h1-7H,(H,17,18,19);/q;+1/p-1
InChIKeySDKPSXWGRWWLKR-UHFFFAOYSA-M
MW310.26 g/mol
LogP-1.63
Rot. Bonds1

About sodium 9,10-dioxoanthracene-1-sulfonate

sodium 9,10-dioxoanthracene-1-sulfonate (PubChem CID 517266) has the molecular formula C14H7NaO5S and a molecular weight of 310.26 g/mol. Its IUPAC name is sodium 9,10-dioxoanthracene-1-sulfonate.

Molecular Properties

Compound Namesodium 9,10-dioxoanthracene-1-sulfonate
PubChem CID517266
Molecular FormulaC14H7NaO5S
Molecular Weight310.26 g/mol
Exact Mass309.99
IUPAC Namesodium 9,10-dioxoanthracene-1-sulfonate
SMILESO=C1c2ccccc2C(=O)c2c1cccc2S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C14H8O5S.Na/c15-13-8-4-1-2-5-9(8)14(16)12-10(13)6-3-7-11(12)20(17,18)19;/h1-7H,(H,17,18,19);/q;+1/p-1
InChIKeySDKPSXWGRWWLKR-UHFFFAOYSA-M
XLogP-1.63
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.26
LogP ≤ 5-1.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 9,10-dioxoanthracene-1-sulfonate?
The IUPAC name of sodium 9,10-dioxoanthracene-1-sulfonate (CID 517266) is sodium 9,10-dioxoanthracene-1-sulfonate.
What is the SMILES notation for sodium 9,10-dioxoanthracene-1-sulfonate?
The canonical SMILES for sodium 9,10-dioxoanthracene-1-sulfonate is O=C1c2ccccc2C(=O)c2c1cccc2S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 9,10-dioxoanthracene-1-sulfonate?
The InChIKey is SDKPSXWGRWWLKR-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H8O5S.Na/c15-13-8-4-1-2-5-9(8)14(16)12-10(13)6-3-7-11(12)20(17,18)19;/h1-7H,(H,17,18,19);/q;+1/p-1.
What are the key properties of sodium 9,10-dioxoanthracene-1-sulfonate?
sodium 9,10-dioxoanthracene-1-sulfonate has a molecular weight of 310.26 g/mol, XLogP of -1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 9,10-dioxoanthracene-1-sulfonate is sourced from PubChem (CID 517266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).