1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid

C14H8O7S — CID 142779227

IUPAC1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid
SMILESO=C1c2ccccc2C(=O)c2c1cc(O)c(S(=O)(=O)O)c2O
InChIInChI=1S/C14H8O7S/c15-9-5-8-10(13(18)14(9)22(19,20)21)12(17)7-4-2-1-3-6(7)11(8)16/h1-5,15,18H,(H,19,20,21)
InChIKeyAULPKOLVDJIRBS-UHFFFAOYSA-N
MW320.28 g/mol
LogP1.12
Rot. Bonds1

About 1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid

1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid (PubChem CID 142779227) has the molecular formula C14H8O7S and a molecular weight of 320.28 g/mol. Its IUPAC name is 1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid.

Molecular Properties

Compound Name1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid
PubChem CID142779227
Molecular FormulaC14H8O7S
Molecular Weight320.28 g/mol
Exact Mass320.00
IUPAC Name1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid
SMILESO=C1c2ccccc2C(=O)c2c1cc(O)c(S(=O)(=O)O)c2O
InChIInChI=1S/C14H8O7S/c15-9-5-8-10(13(18)14(9)22(19,20)21)12(17)7-4-2-1-3-6(7)11(8)16/h1-5,15,18H,(H,19,20,21)
InChIKeyAULPKOLVDJIRBS-UHFFFAOYSA-N
XLogP1.12
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.28
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

1,2,3-trihydroxyanthracene-9,10-dione
CID 11768
3-amino-2-hydroxy-9,10-dioxoanthracene-1-sulfonic acid
CID 154119724
sodium 1-hydroxy-9,10-dioxo-3-sulfoanthracen-2-olate
CID 78582561
CID 131885764
CID 131885764
2,3-dihydroxyanthracene-9,10-dione
CID 11031986
2,3-dihydroxy-9,10-dioxoanthracene-1-carboxylic acid
CID 68853397
CID 174211187
CID 174211187
sodium 12-hydroxy-6,11-dioxotetracene-5-sulfonic acid
CID 54604227
1,2-dihydroxyanthracene-9,10-dione;tetrahydrochloride
CID 159491236
sodium;bis(3-hydroxy-9,10-dioxoanthracene-2-sulfonic acid);hydrate
CID 126456623
trisodium;3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate
CID 20846367
5,10-dioxo-2H-naphtho[2,3-f]benzotriazole-4-sulfonic acid
CID 57356262

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid?
The IUPAC name of 1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid (CID 142779227) is 1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid.
What is the SMILES notation for 1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid?
The canonical SMILES for 1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid is O=C1c2ccccc2C(=O)c2c1cc(O)c(S(=O)(=O)O)c2O.
What is the InChIKey of 1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid?
The InChIKey is AULPKOLVDJIRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O7S/c15-9-5-8-10(13(18)14(9)22(19,20)21)12(17)7-4-2-1-3-6(7)11(8)16/h1-5,15,18H,(H,19,20,21).
What are the key properties of 1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid?
1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid has a molecular weight of 320.28 g/mol, XLogP of 1.12, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid is sourced from PubChem (CID 142779227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).