sodium 2-(4-aminophenoxy)-3,5-dichlorobenzenesulfonate

C12H8Cl2NNaO4S — CID 45049241

IUPACsodium 2-(4-aminophenoxy)-3,5-dichlorobenzenesulfonate
SMILESNc1ccc(Oc2c(Cl)cc(Cl)cc2S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C12H9Cl2NO4S.Na/c13-7-5-10(14)12(11(6-7)20(16,17)18)19-9-3-1-8(15)2-4-9;/h1-6H,15H2,(H,16,17,18);/q;+1/p-1
InChIKeyILLHEZFNLOZAKQ-UHFFFAOYSA-M
MW356.16 g/mol
LogP0.28
Rot. Bonds3

About sodium 2-(4-aminophenoxy)-3,5-dichlorobenzenesulfonate

sodium 2-(4-aminophenoxy)-3,5-dichlorobenzenesulfonate (PubChem CID 45049241) has the molecular formula C12H8Cl2NNaO4S and a molecular weight of 356.16 g/mol. Its IUPAC name is sodium 2-(4-aminophenoxy)-3,5-dichlorobenzenesulfonate.

Molecular Properties

Compound Namesodium 2-(4-aminophenoxy)-3,5-dichlorobenzenesulfonate
PubChem CID45049241
Molecular FormulaC12H8Cl2NNaO4S
Molecular Weight356.16 g/mol
Exact Mass354.94
IUPAC Namesodium 2-(4-aminophenoxy)-3,5-dichlorobenzenesulfonate
SMILESNc1ccc(Oc2c(Cl)cc(Cl)cc2S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C12H9Cl2NO4S.Na/c13-7-5-10(14)12(11(6-7)20(16,17)18)19-9-3-1-8(15)2-4-9;/h1-6H,15H2,(H,16,17,18);/q;+1/p-1
InChIKeyILLHEZFNLOZAKQ-UHFFFAOYSA-M
XLogP0.28
TPSA92.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.16
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium 2-(4-aminophenoxy)-3,5-dichlorobenzenesulfonate 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 2-(4-aminophenoxy)-3,5-dichlorobenzenesulfonate?
The IUPAC name of sodium 2-(4-aminophenoxy)-3,5-dichlorobenzenesulfonate (CID 45049241) is sodium 2-(4-aminophenoxy)-3,5-dichlorobenzenesulfonate.
What is the SMILES notation for sodium 2-(4-aminophenoxy)-3,5-dichlorobenzenesulfonate?
The canonical SMILES for sodium 2-(4-aminophenoxy)-3,5-dichlorobenzenesulfonate is Nc1ccc(Oc2c(Cl)cc(Cl)cc2S(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 2-(4-aminophenoxy)-3,5-dichlorobenzenesulfonate?
The InChIKey is ILLHEZFNLOZAKQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H9Cl2NO4S.Na/c13-7-5-10(14)12(11(6-7)20(16,17)18)19-9-3-1-8(15)2-4-9;/h1-6H,15H2,(H,16,17,18);/q;+1/p-1.
What are the key properties of sodium 2-(4-aminophenoxy)-3,5-dichlorobenzenesulfonate?
sodium 2-(4-aminophenoxy)-3,5-dichlorobenzenesulfonate has a molecular weight of 356.16 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(4-aminophenoxy)-3,5-dichlorobenzenesulfonate is sourced from PubChem (CID 45049241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).