2-cyano-9,10-dioxoanthracene-1-sulfonic acid

C15H7NO5S — CID 154160339

IUPAC2-cyano-9,10-dioxoanthracene-1-sulfonic acid
SMILESN#Cc1ccc2c(c1S(=O)(=O)O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C15H7NO5S/c16-7-8-5-6-11-12(15(8)22(19,20)21)14(18)10-4-2-1-3-9(10)13(11)17/h1-6H,(H,19,20,21)
InChIKeyWPFKVSPPYHZQOM-UHFFFAOYSA-N
MW313.29 g/mol
LogP1.58
Rot. Bonds1

About 2-cyano-9,10-dioxoanthracene-1-sulfonic acid

2-cyano-9,10-dioxoanthracene-1-sulfonic acid (PubChem CID 154160339) has the molecular formula C15H7NO5S and a molecular weight of 313.29 g/mol. Its IUPAC name is 2-cyano-9,10-dioxoanthracene-1-sulfonic acid.

Molecular Properties

Compound Name2-cyano-9,10-dioxoanthracene-1-sulfonic acid
PubChem CID154160339
Molecular FormulaC15H7NO5S
Molecular Weight313.29 g/mol
Exact Mass313.00
IUPAC Name2-cyano-9,10-dioxoanthracene-1-sulfonic acid
SMILESN#Cc1ccc2c(c1S(=O)(=O)O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C15H7NO5S/c16-7-8-5-6-11-12(15(8)22(19,20)21)14(18)10-4-2-1-3-9(10)13(11)17/h1-6H,(H,19,20,21)
InChIKeyWPFKVSPPYHZQOM-UHFFFAOYSA-N
XLogP1.58
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.29
LogP ≤ 51.58
H-Bond Donors ≤ 51
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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Related Compounds

2-nitrooxy-9,10-dioxoanthracene-1-sulfonic acid
CID 154213660
3-amino-2-hydroxy-9,10-dioxoanthracene-1-sulfonic acid
CID 154119724
lithium;9,10-dioxoanthracene-1-sulfonic acid;hydride
CID 174968408
9,10-dioxoanthracene-2-carbonitrile
CID 13182761
6-methyl-9,10-dioxoanthracene-1-carbonitrile
CID 170189874
1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid
CID 142779227
9,10-dioxoanthracene-2-sulfonic acid;hydrate
CID 87345179
9-oxofluorene-3-carbonitrile
CID 1237535
9,10-dioxo-2-sulfoanthracene-1-carboxylic acid
CID 154171939
5,10-dioxo-2H-naphtho[2,3-f]benzotriazole-4-sulfonic acid
CID 57356262
2-ethoxyethyl 2-(2-cyano-9,10-dioxoanthracen-1-yl)acetate
CID 175157119
sodium;anthracene-9,10-dione;hydride;sulfuric acid
CID 173166702

Frequently Asked Questions

What is the IUPAC name of 2-cyano-9,10-dioxoanthracene-1-sulfonic acid?
The IUPAC name of 2-cyano-9,10-dioxoanthracene-1-sulfonic acid (CID 154160339) is 2-cyano-9,10-dioxoanthracene-1-sulfonic acid.
What is the SMILES notation for 2-cyano-9,10-dioxoanthracene-1-sulfonic acid?
The canonical SMILES for 2-cyano-9,10-dioxoanthracene-1-sulfonic acid is N#Cc1ccc2c(c1S(=O)(=O)O)C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-cyano-9,10-dioxoanthracene-1-sulfonic acid?
The InChIKey is WPFKVSPPYHZQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7NO5S/c16-7-8-5-6-11-12(15(8)22(19,20)21)14(18)10-4-2-1-3-9(10)13(11)17/h1-6H,(H,19,20,21).
What are the key properties of 2-cyano-9,10-dioxoanthracene-1-sulfonic acid?
2-cyano-9,10-dioxoanthracene-1-sulfonic acid has a molecular weight of 313.29 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-9,10-dioxoanthracene-1-sulfonic acid is sourced from PubChem (CID 154160339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).