4-amino-1,3-dihydroxy-9,10-dioxo-8a,10a-dihydroanthracene-2-sulfonic acid

C14H11NO7S — CID 22503939

IUPAC4-amino-1,3-dihydroxy-9,10-dioxo-8a,10a-dihydroanthracene-2-sulfonic acid
SMILESNc1c(O)c(S(=O)(=O)O)c(O)c2c1C(=O)C1C=CC=CC1C2=O
InChIInChI=1S/C14H11NO7S/c15-9-7-8(12(18)14(13(9)19)23(20,21)22)11(17)6-4-2-1-3-5(6)10(7)16/h1-6,18-19H,15H2,(H,20,21,22)
InChIKeyGDKKAFUWJRNTRZ-UHFFFAOYSA-N
MW337.31 g/mol
LogP0.66
Rot. Bonds1

About 4-amino-1,3-dihydroxy-9,10-dioxo-8a,10a-dihydroanthracene-2-sulfonic acid

4-amino-1,3-dihydroxy-9,10-dioxo-8a,10a-dihydroanthracene-2-sulfonic acid (PubChem CID 22503939) has the molecular formula C14H11NO7S and a molecular weight of 337.31 g/mol. Its IUPAC name is 4-amino-1,3-dihydroxy-9,10-dioxo-8a,10a-dihydroanthracene-2-sulfonic acid.

Molecular Properties

Compound Name4-amino-1,3-dihydroxy-9,10-dioxo-8a,10a-dihydroanthracene-2-sulfonic acid
PubChem CID22503939
Molecular FormulaC14H11NO7S
Molecular Weight337.31 g/mol
Exact Mass337.03
IUPAC Name4-amino-1,3-dihydroxy-9,10-dioxo-8a,10a-dihydroanthracene-2-sulfonic acid
SMILESNc1c(O)c(S(=O)(=O)O)c(O)c2c1C(=O)C1C=CC=CC1C2=O
InChIInChI=1S/C14H11NO7S/c15-9-7-8(12(18)14(13(9)19)23(20,21)22)11(17)6-4-2-1-3-5(6)10(7)16/h1-6,18-19H,15H2,(H,20,21,22)
InChIKeyGDKKAFUWJRNTRZ-UHFFFAOYSA-N
XLogP0.66
TPSA154.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1,3-dihydroxy-9,10-dioxo-8a,10a-dihydroanthracene-2-sulfonic acid?
The IUPAC name of 4-amino-1,3-dihydroxy-9,10-dioxo-8a,10a-dihydroanthracene-2-sulfonic acid (CID 22503939) is 4-amino-1,3-dihydroxy-9,10-dioxo-8a,10a-dihydroanthracene-2-sulfonic acid.
What is the SMILES notation for 4-amino-1,3-dihydroxy-9,10-dioxo-8a,10a-dihydroanthracene-2-sulfonic acid?
The canonical SMILES for 4-amino-1,3-dihydroxy-9,10-dioxo-8a,10a-dihydroanthracene-2-sulfonic acid is Nc1c(O)c(S(=O)(=O)O)c(O)c2c1C(=O)C1C=CC=CC1C2=O.
What is the InChIKey of 4-amino-1,3-dihydroxy-9,10-dioxo-8a,10a-dihydroanthracene-2-sulfonic acid?
The InChIKey is GDKKAFUWJRNTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO7S/c15-9-7-8(12(18)14(13(9)19)23(20,21)22)11(17)6-4-2-1-3-5(6)10(7)16/h1-6,18-19H,15H2,(H,20,21,22).
What are the key properties of 4-amino-1,3-dihydroxy-9,10-dioxo-8a,10a-dihydroanthracene-2-sulfonic acid?
4-amino-1,3-dihydroxy-9,10-dioxo-8a,10a-dihydroanthracene-2-sulfonic acid has a molecular weight of 337.31 g/mol, XLogP of 0.66, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1,3-dihydroxy-9,10-dioxo-8a,10a-dihydroanthracene-2-sulfonic acid is sourced from PubChem (CID 22503939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).