3-amino-2-hydroxy-9,10-dioxoanthracene-1-sulfonic acid

C14H9NO6S — CID 154119724

IUPAC3-amino-2-hydroxy-9,10-dioxoanthracene-1-sulfonic acid
SMILESNc1cc2c(c(S(=O)(=O)O)c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C14H9NO6S/c15-9-5-8-10(14(13(9)18)22(19,20)21)12(17)7-4-2-1-3-6(7)11(8)16/h1-5,18H,15H2,(H,19,20,21)
InChIKeyWYXGKUFRZZEUAC-UHFFFAOYSA-N
MW319.29 g/mol
LogP1.00
Rot. Bonds1

About 3-amino-2-hydroxy-9,10-dioxoanthracene-1-sulfonic acid

3-amino-2-hydroxy-9,10-dioxoanthracene-1-sulfonic acid (PubChem CID 154119724) has the molecular formula C14H9NO6S and a molecular weight of 319.29 g/mol. Its IUPAC name is 3-amino-2-hydroxy-9,10-dioxoanthracene-1-sulfonic acid.

Molecular Properties

Compound Name3-amino-2-hydroxy-9,10-dioxoanthracene-1-sulfonic acid
PubChem CID154119724
Molecular FormulaC14H9NO6S
Molecular Weight319.29 g/mol
Exact Mass319.02
IUPAC Name3-amino-2-hydroxy-9,10-dioxoanthracene-1-sulfonic acid
SMILESNc1cc2c(c(S(=O)(=O)O)c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C14H9NO6S/c15-9-5-8-10(14(13(9)18)22(19,20)21)12(17)7-4-2-1-3-6(7)11(8)16/h1-5,18H,15H2,(H,19,20,21)
InChIKeyWYXGKUFRZZEUAC-UHFFFAOYSA-N
XLogP1.00
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid
CID 142779227
CID 131885764
CID 131885764
3,5-diamino-2,6-dihydroxybenzenesulfonic acid
CID 141402646
sodium 1-hydroxy-9,10-dioxo-3-sulfoanthracen-2-olate
CID 78582561
5,10-dioxo-2H-naphtho[2,3-f]benzotriazole-4-sulfonic acid
CID 57356262
2,3-diamino-1,4-dihydroxyanthracene-9,10-dione
CID 15840020
sodium 12-hydroxy-6,11-dioxotetracene-5-sulfonic acid
CID 54604227
1,2,3-trihydroxyanthracene-9,10-dione
CID 11768
2-amino-5-hydroxynaphthalene-1,7-disulfonic acid;fluoren-9-one
CID 175445137
2-cyano-9,10-dioxoanthracene-1-sulfonic acid
CID 154160339
1,3-diamino-4-(3-aminophenyl)-9,10-dioxoanthracene-2-sulfonic acid
CID 154090052
5-amino-9,10-dioxoanthracene-2-sulfonic acid
CID 3015518

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-hydroxy-9,10-dioxoanthracene-1-sulfonic acid?
The IUPAC name of 3-amino-2-hydroxy-9,10-dioxoanthracene-1-sulfonic acid (CID 154119724) is 3-amino-2-hydroxy-9,10-dioxoanthracene-1-sulfonic acid.
What is the SMILES notation for 3-amino-2-hydroxy-9,10-dioxoanthracene-1-sulfonic acid?
The canonical SMILES for 3-amino-2-hydroxy-9,10-dioxoanthracene-1-sulfonic acid is Nc1cc2c(c(S(=O)(=O)O)c1O)C(=O)c1ccccc1C2=O.
What is the InChIKey of 3-amino-2-hydroxy-9,10-dioxoanthracene-1-sulfonic acid?
The InChIKey is WYXGKUFRZZEUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO6S/c15-9-5-8-10(14(13(9)18)22(19,20)21)12(17)7-4-2-1-3-6(7)11(8)16/h1-5,18H,15H2,(H,19,20,21).
What are the key properties of 3-amino-2-hydroxy-9,10-dioxoanthracene-1-sulfonic acid?
3-amino-2-hydroxy-9,10-dioxoanthracene-1-sulfonic acid has a molecular weight of 319.29 g/mol, XLogP of 1.00, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-hydroxy-9,10-dioxoanthracene-1-sulfonic acid is sourced from PubChem (CID 154119724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).