9,10-dioxo-2-sulfoanthracene-1-carboxylic acid

C15H8O7S — CID 154171939

IUPAC9,10-dioxo-2-sulfoanthracene-1-carboxylic acid
SMILESO=C1c2ccccc2C(=O)c2c1ccc(S(=O)(=O)O)c2C(=O)O
InChIInChI=1S/C15H8O7S/c16-13-7-3-1-2-4-8(7)14(17)11-9(13)5-6-10(23(20,21)22)12(11)15(18)19/h1-6H,(H,18,19)(H,20,21,22)
InChIKeyBNKSDHMLPILKLD-UHFFFAOYSA-N
MW332.29 g/mol
LogP1.41
Rot. Bonds2

About 9,10-dioxo-2-sulfoanthracene-1-carboxylic acid

9,10-dioxo-2-sulfoanthracene-1-carboxylic acid (PubChem CID 154171939) has the molecular formula C15H8O7S and a molecular weight of 332.29 g/mol. Its IUPAC name is 9,10-dioxo-2-sulfoanthracene-1-carboxylic acid.

Molecular Properties

Compound Name9,10-dioxo-2-sulfoanthracene-1-carboxylic acid
PubChem CID154171939
Molecular FormulaC15H8O7S
Molecular Weight332.29 g/mol
Exact Mass332.00
IUPAC Name9,10-dioxo-2-sulfoanthracene-1-carboxylic acid
SMILESO=C1c2ccccc2C(=O)c2c1ccc(S(=O)(=O)O)c2C(=O)O
InChIInChI=1S/C15H8O7S/c16-13-7-3-1-2-4-8(7)14(17)11-9(13)5-6-10(23(20,21)22)12(11)15(18)19/h1-6H,(H,18,19)(H,20,21,22)
InChIKeyBNKSDHMLPILKLD-UHFFFAOYSA-N
XLogP1.41
TPSA125.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 51.41
H-Bond Donors ≤ 52
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

9,10-Dioxo-9,10-dihydroanthracene-1-carboxylic acid
CID 220107
2-[4-(4-Sulfamoylphenyl)benzoyl]benzoic acid
CID 156013742
3-[4-(4-Sulfamoylphenyl)benzoyl]benzoic acid
CID 156017145
4-((5,6,7,8-Tetrahydro-3,5,5,8,8-pentamethyl-2-naphthyl)sulfonyl)benzoic acid
CID 3025935
3-(Chlorosulfonyl)-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 57415980
9,10-Dioxo-1-phenylsulfanylanthracene-2-carboxylic acid
CID 273076
4-(Chlorosulfonyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 16771128
3-(Chlorosulfonyl)naphthalene-1-carboxylic acid
CID 50990500
4-(p-Sulfophenyl)phthalic acid
CID 12114737
9,10-Dioxo-6-sulfo-9,10-dihydroanthracene-2,3-dicarboxylic acid
CID 12983385
2,3-Dicarboxy-6-(p-sulfophenyl)anthraquinone
CID 12983386
4,8-Disulfonaphthalene-2,6-dicarboxylic acid
CID 18463197

Frequently Asked Questions

What is the IUPAC name of 9,10-dioxo-2-sulfoanthracene-1-carboxylic acid?
The IUPAC name of 9,10-dioxo-2-sulfoanthracene-1-carboxylic acid (CID 154171939) is 9,10-dioxo-2-sulfoanthracene-1-carboxylic acid.
What is the SMILES notation for 9,10-dioxo-2-sulfoanthracene-1-carboxylic acid?
The canonical SMILES for 9,10-dioxo-2-sulfoanthracene-1-carboxylic acid is O=C1c2ccccc2C(=O)c2c1ccc(S(=O)(=O)O)c2C(=O)O.
What is the InChIKey of 9,10-dioxo-2-sulfoanthracene-1-carboxylic acid?
The InChIKey is BNKSDHMLPILKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8O7S/c16-13-7-3-1-2-4-8(7)14(17)11-9(13)5-6-10(23(20,21)22)12(11)15(18)19/h1-6H,(H,18,19)(H,20,21,22).
What are the key properties of 9,10-dioxo-2-sulfoanthracene-1-carboxylic acid?
9,10-dioxo-2-sulfoanthracene-1-carboxylic acid has a molecular weight of 332.29 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dioxo-2-sulfoanthracene-1-carboxylic acid is sourced from PubChem (CID 154171939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).