1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonic acid

C14H8BrNO5S — CID 22628

IUPAC1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonic acid
SMILESNc1c(S(=O)(=O)O)cc(Br)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C14H8BrNO5S/c15-8-5-9(22(19,20)21)12(16)11-10(8)13(17)6-3-1-2-4-7(6)14(11)18/h1-5H,16H2,(H,19,20,21)
InChIKeyQZZSAWGVHXXMID-UHFFFAOYSA-N
MW382.19 g/mol
LogP2.05
Rot. Bonds1

About 1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonic acid

1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonic acid (PubChem CID 22628) has the molecular formula C14H8BrNO5S and a molecular weight of 382.19 g/mol. Its IUPAC name is 1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonic acid.

Molecular Properties

Compound Name1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonic acid
PubChem CID22628
Molecular FormulaC14H8BrNO5S
Molecular Weight382.19 g/mol
Exact Mass380.93
IUPAC Name1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonic acid
SMILESNc1c(S(=O)(=O)O)cc(Br)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C14H8BrNO5S/c15-8-5-9(22(19,20)21)12(16)11-10(8)13(17)6-3-1-2-4-7(6)14(11)18/h1-5H,16H2,(H,19,20,21)
InChIKeyQZZSAWGVHXXMID-UHFFFAOYSA-N
XLogP2.05
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.19
LogP ≤ 52.05
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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Frequently Asked Questions

What is the IUPAC name of 1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonic acid?
The IUPAC name of 1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonic acid (CID 22628) is 1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonic acid.
What is the SMILES notation for 1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonic acid?
The canonical SMILES for 1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonic acid is Nc1c(S(=O)(=O)O)cc(Br)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonic acid?
The InChIKey is QZZSAWGVHXXMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrNO5S/c15-8-5-9(22(19,20)21)12(16)11-10(8)13(17)6-3-1-2-4-7(6)14(11)18/h1-5H,16H2,(H,19,20,21).
What are the key properties of 1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonic acid?
1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonic acid has a molecular weight of 382.19 g/mol, XLogP of 2.05, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonic acid is sourced from PubChem (CID 22628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).