sodium 6-oxidoperoxysulfanyl-2-(tribromomethylsulfonyl)quinoline

C10H5Br3NNaO5S2 — CID 22944949

IUPACsodium 6-oxidoperoxysulfanyl-2-(tribromomethylsulfonyl)quinoline
SMILESO=S(=O)(c1ccc2cc(SOO[O-])ccc2n1)C(Br)(Br)Br.[Na+]
InChIInChI=1S/C10H6Br3NO5S2.Na/c11-10(12,13)21(16,17)9-4-1-6-5-7(20-19-18-15)2-3-8(6)14-9;/h1-5,15H;/q;+1/p-1
InChIKeyTUJQVTQIQHDAEM-UHFFFAOYSA-M
MW545.99 g/mol
LogP0.04
Rot. Bonds4

About sodium 6-oxidoperoxysulfanyl-2-(tribromomethylsulfonyl)quinoline

sodium 6-oxidoperoxysulfanyl-2-(tribromomethylsulfonyl)quinoline (PubChem CID 22944949) has the molecular formula C10H5Br3NNaO5S2 and a molecular weight of 545.99 g/mol. Its IUPAC name is sodium 6-oxidoperoxysulfanyl-2-(tribromomethylsulfonyl)quinoline.

Molecular Properties

Compound Namesodium 6-oxidoperoxysulfanyl-2-(tribromomethylsulfonyl)quinoline
PubChem CID22944949
Molecular FormulaC10H5Br3NNaO5S2
Molecular Weight545.99 g/mol
Exact Mass542.71
IUPAC Namesodium 6-oxidoperoxysulfanyl-2-(tribromomethylsulfonyl)quinoline
SMILESO=S(=O)(c1ccc2cc(SOO[O-])ccc2n1)C(Br)(Br)Br.[Na+]
InChIInChI=1S/C10H6Br3NO5S2.Na/c11-10(12,13)21(16,17)9-4-1-6-5-7(20-19-18-15)2-3-8(6)14-9;/h1-5,15H;/q;+1/p-1
InChIKeyTUJQVTQIQHDAEM-UHFFFAOYSA-M
XLogP0.04
TPSA88.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.99
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze sodium 6-oxidoperoxysulfanyl-2-(tribromomethylsulfonyl)quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 6-oxidoperoxysulfanyl-2-(tribromomethylsulfonyl)quinoline?
The IUPAC name of sodium 6-oxidoperoxysulfanyl-2-(tribromomethylsulfonyl)quinoline (CID 22944949) is sodium 6-oxidoperoxysulfanyl-2-(tribromomethylsulfonyl)quinoline.
What is the SMILES notation for sodium 6-oxidoperoxysulfanyl-2-(tribromomethylsulfonyl)quinoline?
The canonical SMILES for sodium 6-oxidoperoxysulfanyl-2-(tribromomethylsulfonyl)quinoline is O=S(=O)(c1ccc2cc(SOO[O-])ccc2n1)C(Br)(Br)Br.[Na+].
What is the InChIKey of sodium 6-oxidoperoxysulfanyl-2-(tribromomethylsulfonyl)quinoline?
The InChIKey is TUJQVTQIQHDAEM-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H6Br3NO5S2.Na/c11-10(12,13)21(16,17)9-4-1-6-5-7(20-19-18-15)2-3-8(6)14-9;/h1-5,15H;/q;+1/p-1.
What are the key properties of sodium 6-oxidoperoxysulfanyl-2-(tribromomethylsulfonyl)quinoline?
sodium 6-oxidoperoxysulfanyl-2-(tribromomethylsulfonyl)quinoline has a molecular weight of 545.99 g/mol, XLogP of 0.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-oxidoperoxysulfanyl-2-(tribromomethylsulfonyl)quinoline is sourced from PubChem (CID 22944949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).