9,10-dioxo-4,5-disulfooxyanthracene-2-carboxylic acid

C15H8O12S2 — CID 71752060

IUPAC9,10-dioxo-4,5-disulfooxyanthracene-2-carboxylic acid
SMILESO=C(O)c1cc(OS(=O)(=O)O)c2c(c1)C(=O)c1cccc(OS(=O)(=O)O)c1C2=O
InChIInChI=1S/C15H8O12S2/c16-13-7-2-1-3-9(26-28(20,21)22)11(7)14(17)12-8(13)4-6(15(18)19)5-10(12)27-29(23,24)25/h1-5H,(H,18,19)(H,20,21,22)(H,23,24,25)
InChIKeyRYQCYAMIJLHXBC-UHFFFAOYSA-N
MW444.35 g/mol
LogP0.52
Rot. Bonds5

About 9,10-dioxo-4,5-disulfooxyanthracene-2-carboxylic acid

9,10-dioxo-4,5-disulfooxyanthracene-2-carboxylic acid (PubChem CID 71752060) has the molecular formula C15H8O12S2 and a molecular weight of 444.35 g/mol. Its IUPAC name is 9,10-dioxo-4,5-disulfooxyanthracene-2-carboxylic acid.

Molecular Properties

Compound Name9,10-dioxo-4,5-disulfooxyanthracene-2-carboxylic acid
PubChem CID71752060
Molecular FormulaC15H8O12S2
Molecular Weight444.35 g/mol
Exact Mass443.95
IUPAC Name9,10-dioxo-4,5-disulfooxyanthracene-2-carboxylic acid
SMILESO=C(O)c1cc(OS(=O)(=O)O)c2c(c1)C(=O)c1cccc(OS(=O)(=O)O)c1C2=O
InChIInChI=1S/C15H8O12S2/c16-13-7-2-1-3-9(26-28(20,21)22)11(7)14(17)12-8(13)4-6(15(18)19)5-10(12)27-29(23,24)25/h1-5H,(H,18,19)(H,20,21,22)(H,23,24,25)
InChIKeyRYQCYAMIJLHXBC-UHFFFAOYSA-N
XLogP0.52
TPSA198.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.35
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

(8-hydroxy-9,10-dioxoanthracen-1-yl) hydrogen sulfate
CID 54412600
4,5-di(butanoyloxy)-9,10-dioxoanthracene-2-carboxylic acid
CID 11293169
4,5-bis(but-3-enoxy)-9,10-dioxoanthracene-2-carboxylic acid
CID 172856128
[9,10-dioxo-8-(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate
CID 627940
4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
CID 159899695
magnesium 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
CID 42646237
5-hydroxy-9,10-dioxo-4-pent-4-enoxyanthracene-2-carboxylic acid
CID 170644964
potassium 3,4,5-trisulfooxybenzoic acid
CID 54600902
[8-acetyloxy-6-(2-methylpropanoyl)-9,10-dioxoanthracen-1-yl] acetate
CID 144798618
(3S,4S,5S,6S)-6-(6-carboxy-8-hydroxy-9,10-dioxoanthracen-1-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 46782877
2-sulfooxybenzoic acid;sulfuric acid
CID 68615389
(9,10-dioxoanthracen-1-yl) benzenesulfonate
CID 14493643

Frequently Asked Questions

What is the IUPAC name of 9,10-dioxo-4,5-disulfooxyanthracene-2-carboxylic acid?
The IUPAC name of 9,10-dioxo-4,5-disulfooxyanthracene-2-carboxylic acid (CID 71752060) is 9,10-dioxo-4,5-disulfooxyanthracene-2-carboxylic acid.
What is the SMILES notation for 9,10-dioxo-4,5-disulfooxyanthracene-2-carboxylic acid?
The canonical SMILES for 9,10-dioxo-4,5-disulfooxyanthracene-2-carboxylic acid is O=C(O)c1cc(OS(=O)(=O)O)c2c(c1)C(=O)c1cccc(OS(=O)(=O)O)c1C2=O.
What is the InChIKey of 9,10-dioxo-4,5-disulfooxyanthracene-2-carboxylic acid?
The InChIKey is RYQCYAMIJLHXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8O12S2/c16-13-7-2-1-3-9(26-28(20,21)22)11(7)14(17)12-8(13)4-6(15(18)19)5-10(12)27-29(23,24)25/h1-5H,(H,18,19)(H,20,21,22)(H,23,24,25).
What are the key properties of 9,10-dioxo-4,5-disulfooxyanthracene-2-carboxylic acid?
9,10-dioxo-4,5-disulfooxyanthracene-2-carboxylic acid has a molecular weight of 444.35 g/mol, XLogP of 0.52, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dioxo-4,5-disulfooxyanthracene-2-carboxylic acid is sourced from PubChem (CID 71752060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).