sodium 1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonate

C14H7BrNNaO5S — CID 5076555

IUPACsodium 1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonate
SMILESNc1c(S(=O)(=O)[O-])cc(Br)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIInChI=1S/C14H8BrNO5S.Na/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);/q;+1/p-1
InChIKeyTXMRAEGWZZVGIH-UHFFFAOYSA-M
MW404.17 g/mol
LogP-1.29
Rot. Bonds1

About sodium 1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonate

sodium 1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonate (PubChem CID 5076555) has the molecular formula C14H7BrNNaO5S and a molecular weight of 404.17 g/mol. Its IUPAC name is sodium 1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonate.

Molecular Properties

Compound Namesodium 1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonate
PubChem CID5076555
Molecular FormulaC14H7BrNNaO5S
Molecular Weight404.17 g/mol
Exact Mass402.91
IUPAC Namesodium 1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonate
SMILESNc1c(S(=O)(=O)[O-])cc(Br)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIInChI=1S/C14H8BrNO5S.Na/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);/q;+1/p-1
InChIKeyTXMRAEGWZZVGIH-UHFFFAOYSA-M
XLogP-1.29
TPSA117.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.17
LogP ≤ 5-1.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 sodium 1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonate?
The IUPAC name of sodium 1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonate (CID 5076555) is sodium 1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonate.
What is the SMILES notation for sodium 1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonate?
The canonical SMILES for sodium 1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonate is Nc1c(S(=O)(=O)[O-])cc(Br)c2c1C(=O)c1ccccc1C2=O.[Na+].
What is the InChIKey of sodium 1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonate?
The InChIKey is TXMRAEGWZZVGIH-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H8BrNO5S.Na/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);/q;+1/p-1.
What are the key properties of sodium 1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonate?
sodium 1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonate has a molecular weight of 404.17 g/mol, XLogP of -1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonate is sourced from PubChem (CID 5076555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).