sodium 4-(tribromomethylsulfonyl)quinoline-2-sulfonate

C10H5Br3NNaO5S2 — CID 22945024

IUPACsodium 4-(tribromomethylsulfonyl)quinoline-2-sulfonate
SMILESO=S(=O)([O-])c1cc(S(=O)(=O)C(Br)(Br)Br)c2ccccc2n1.[Na+]
InChIInChI=1S/C10H6Br3NO5S2.Na/c11-10(12,13)20(15,16)8-5-9(21(17,18)19)14-7-4-2-1-3-6(7)8;/h1-5H,(H,17,18,19);/q;+1/p-1
InChIKeyZORSSEOUFAQPHL-UHFFFAOYSA-M
MW545.99 g/mol
LogP-0.29
Rot. Bonds2

About sodium 4-(tribromomethylsulfonyl)quinoline-2-sulfonate

sodium 4-(tribromomethylsulfonyl)quinoline-2-sulfonate (PubChem CID 22945024) has the molecular formula C10H5Br3NNaO5S2 and a molecular weight of 545.99 g/mol. Its IUPAC name is sodium 4-(tribromomethylsulfonyl)quinoline-2-sulfonate.

Molecular Properties

Compound Namesodium 4-(tribromomethylsulfonyl)quinoline-2-sulfonate
PubChem CID22945024
Molecular FormulaC10H5Br3NNaO5S2
Molecular Weight545.99 g/mol
Exact Mass542.71
IUPAC Namesodium 4-(tribromomethylsulfonyl)quinoline-2-sulfonate
SMILESO=S(=O)([O-])c1cc(S(=O)(=O)C(Br)(Br)Br)c2ccccc2n1.[Na+]
InChIInChI=1S/C10H6Br3NO5S2.Na/c11-10(12,13)20(15,16)8-5-9(21(17,18)19)14-7-4-2-1-3-6(7)8;/h1-5H,(H,17,18,19);/q;+1/p-1
InChIKeyZORSSEOUFAQPHL-UHFFFAOYSA-M
XLogP-0.29
TPSA104.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.99
LogP ≤ 5-0.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium 4-(tribromomethylsulfonyl)quinoline-2-sulfonate 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 4-(tribromomethylsulfonyl)quinoline-2-sulfonate?
The IUPAC name of sodium 4-(tribromomethylsulfonyl)quinoline-2-sulfonate (CID 22945024) is sodium 4-(tribromomethylsulfonyl)quinoline-2-sulfonate.
What is the SMILES notation for sodium 4-(tribromomethylsulfonyl)quinoline-2-sulfonate?
The canonical SMILES for sodium 4-(tribromomethylsulfonyl)quinoline-2-sulfonate is O=S(=O)([O-])c1cc(S(=O)(=O)C(Br)(Br)Br)c2ccccc2n1.[Na+].
What is the InChIKey of sodium 4-(tribromomethylsulfonyl)quinoline-2-sulfonate?
The InChIKey is ZORSSEOUFAQPHL-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H6Br3NO5S2.Na/c11-10(12,13)20(15,16)8-5-9(21(17,18)19)14-7-4-2-1-3-6(7)8;/h1-5H,(H,17,18,19);/q;+1/p-1.
What are the key properties of sodium 4-(tribromomethylsulfonyl)quinoline-2-sulfonate?
sodium 4-(tribromomethylsulfonyl)quinoline-2-sulfonate has a molecular weight of 545.99 g/mol, XLogP of -0.29, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(tribromomethylsulfonyl)quinoline-2-sulfonate is sourced from PubChem (CID 22945024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).