5-amino-9,10-dioxoanthracene-2-sulfonic acid

C14H9NO5S — CID 3015518

IUPAC5-amino-9,10-dioxoanthracene-2-sulfonic acid
SMILESNc1cccc2c1C(=O)c1ccc(S(=O)(=O)O)cc1C2=O
InChIInChI=1S/C14H9NO5S/c15-11-3-1-2-9-12(11)14(17)8-5-4-7(21(18,19)20)6-10(8)13(9)16/h1-6H,15H2,(H,18,19,20)
InChIKeyYHEHZMLCNQADSB-UHFFFAOYSA-N
MW303.29 g/mol
LogP1.29
Rot. Bonds1

About 5-amino-9,10-dioxoanthracene-2-sulfonic acid

5-amino-9,10-dioxoanthracene-2-sulfonic acid (PubChem CID 3015518) has the molecular formula C14H9NO5S and a molecular weight of 303.29 g/mol. Its IUPAC name is 5-amino-9,10-dioxoanthracene-2-sulfonic acid.

Molecular Properties

Compound Name5-amino-9,10-dioxoanthracene-2-sulfonic acid
PubChem CID3015518
Molecular FormulaC14H9NO5S
Molecular Weight303.29 g/mol
Exact Mass303.02
IUPAC Name5-amino-9,10-dioxoanthracene-2-sulfonic acid
SMILESNc1cccc2c1C(=O)c1ccc(S(=O)(=O)O)cc1C2=O
InChIInChI=1S/C14H9NO5S/c15-11-3-1-2-9-12(11)14(17)8-5-4-7(21(18,19)20)6-10(8)13(9)16/h1-6H,15H2,(H,18,19,20)
InChIKeyYHEHZMLCNQADSB-UHFFFAOYSA-N
XLogP1.29
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

disodium;9,10-dioxoanthracene-1,6-disulfonic acid;hydride
CID 173351365
9,10-dioxoanthracene-2-sulfonic acid;hydrate
CID 87345179
1-aminoanthracene-9,10-dione;molecular nitrogen
CID 67788391
1-amino-7-methylsulfanylanthracene-9,10-dione
CID 154170210
1-aminoanthracene-9,10-dione;dichloromethane
CID 160969534
5-amino-6,8-dibromo-9,10-dioxoanthracene-2-sulfonic acid
CID 154267605
7-chloro-9,10-dioxoanthracene-2-sulfonic acid
CID 23463689
1-amino-4-bromo-9,10-dioxoanthracene-2,7-disulfonic acid
CID 53422342
9,10-dioxo-6-sulfoanthracene-2-carboxylic acid
CID 20530067
sodium 1-amino-4-fluoro-9,10-dioxoanthracene-2,6-disulfonic acid
CID 71496331
8-amino-9,10-dioxoanthracene-1-carboxylic acid
CID 10683232
CID 173426019
CID 173426019

Frequently Asked Questions

What is the IUPAC name of 5-amino-9,10-dioxoanthracene-2-sulfonic acid?
The IUPAC name of 5-amino-9,10-dioxoanthracene-2-sulfonic acid (CID 3015518) is 5-amino-9,10-dioxoanthracene-2-sulfonic acid.
What is the SMILES notation for 5-amino-9,10-dioxoanthracene-2-sulfonic acid?
The canonical SMILES for 5-amino-9,10-dioxoanthracene-2-sulfonic acid is Nc1cccc2c1C(=O)c1ccc(S(=O)(=O)O)cc1C2=O.
What is the InChIKey of 5-amino-9,10-dioxoanthracene-2-sulfonic acid?
The InChIKey is YHEHZMLCNQADSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO5S/c15-11-3-1-2-9-12(11)14(17)8-5-4-7(21(18,19)20)6-10(8)13(9)16/h1-6H,15H2,(H,18,19,20).
What are the key properties of 5-amino-9,10-dioxoanthracene-2-sulfonic acid?
5-amino-9,10-dioxoanthracene-2-sulfonic acid has a molecular weight of 303.29 g/mol, XLogP of 1.29, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-9,10-dioxoanthracene-2-sulfonic acid is sourced from PubChem (CID 3015518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).