9,10-dioxoanthracene-2-sulfonate

C14H7O5S- — CID 3851856

IUPAC9,10-dioxoanthracene-2-sulfonate
SMILESO=C1c2ccccc2C(=O)c2cc(S(=O)(=O)[O-])ccc21
InChIInChI=1S/C14H8O5S/c15-13-9-3-1-2-4-10(9)14(16)12-7-8(20(17,18)19)5-6-11(12)13/h1-7H,(H,17,18,19)/p-1
InChIKeyMMNWSHJJPDXKCH-UHFFFAOYSA-M
MW287.27 g/mol
LogP1.37
Rot. Bonds1

About 9,10-dioxoanthracene-2-sulfonate

9,10-dioxoanthracene-2-sulfonate (PubChem CID 3851856) has the molecular formula C14H7O5S- and a molecular weight of 287.27 g/mol. Its IUPAC name is 9,10-dioxoanthracene-2-sulfonate.

Molecular Properties

Compound Name9,10-dioxoanthracene-2-sulfonate
PubChem CID3851856
Molecular FormulaC14H7O5S-
Molecular Weight287.27 g/mol
Exact Mass287.00
IUPAC Name9,10-dioxoanthracene-2-sulfonate
SMILESO=C1c2ccccc2C(=O)c2cc(S(=O)(=O)[O-])ccc21
InChIInChI=1S/C14H8O5S/c15-13-9-3-1-2-4-10(9)14(16)12-7-8(20(17,18)19)5-6-11(12)13/h1-7H,(H,17,18,19)/p-1
InChIKeyMMNWSHJJPDXKCH-UHFFFAOYSA-M
XLogP1.37
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 51.37
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 9,10-dioxoanthracene-2-sulfonate?
The IUPAC name of 9,10-dioxoanthracene-2-sulfonate (CID 3851856) is 9,10-dioxoanthracene-2-sulfonate.
What is the SMILES notation for 9,10-dioxoanthracene-2-sulfonate?
The canonical SMILES for 9,10-dioxoanthracene-2-sulfonate is O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)[O-])ccc21.
What is the InChIKey of 9,10-dioxoanthracene-2-sulfonate?
The InChIKey is MMNWSHJJPDXKCH-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H8O5S/c15-13-9-3-1-2-4-10(9)14(16)12-7-8(20(17,18)19)5-6-11(12)13/h1-7H,(H,17,18,19)/p-1.
What are the key properties of 9,10-dioxoanthracene-2-sulfonate?
9,10-dioxoanthracene-2-sulfonate has a molecular weight of 287.27 g/mol, XLogP of 1.37, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dioxoanthracene-2-sulfonate is sourced from PubChem (CID 3851856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).