sodium 2-(2-amino-4-chlorophenoxy)-5-chlorobenzenesulfonate

C12H8Cl2NNaO4S — CID 45358016

IUPACsodium 2-(2-amino-4-chlorophenoxy)-5-chlorobenzenesulfonate
SMILESNc1cc(Cl)ccc1Oc1ccc(Cl)cc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C12H9Cl2NO4S.Na/c13-7-1-3-10(9(15)5-7)19-11-4-2-8(14)6-12(11)20(16,17)18;/h1-6H,15H2,(H,16,17,18);/q;+1/p-1
InChIKeyYONKDBGAJAYCGT-UHFFFAOYSA-M
MW356.16 g/mol
LogP0.28
Rot. Bonds3

About sodium 2-(2-amino-4-chlorophenoxy)-5-chlorobenzenesulfonate

sodium 2-(2-amino-4-chlorophenoxy)-5-chlorobenzenesulfonate (PubChem CID 45358016) has the molecular formula C12H8Cl2NNaO4S and a molecular weight of 356.16 g/mol. Its IUPAC name is sodium 2-(2-amino-4-chlorophenoxy)-5-chlorobenzenesulfonate.

Molecular Properties

Compound Namesodium 2-(2-amino-4-chlorophenoxy)-5-chlorobenzenesulfonate
PubChem CID45358016
Molecular FormulaC12H8Cl2NNaO4S
Molecular Weight356.16 g/mol
Exact Mass354.94
IUPAC Namesodium 2-(2-amino-4-chlorophenoxy)-5-chlorobenzenesulfonate
SMILESNc1cc(Cl)ccc1Oc1ccc(Cl)cc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C12H9Cl2NO4S.Na/c13-7-1-3-10(9(15)5-7)19-11-4-2-8(14)6-12(11)20(16,17)18;/h1-6H,15H2,(H,16,17,18);/q;+1/p-1
InChIKeyYONKDBGAJAYCGT-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': '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 2-(2-amino-4-chlorophenoxy)-5-chlorobenzenesulfonate?
The IUPAC name of sodium 2-(2-amino-4-chlorophenoxy)-5-chlorobenzenesulfonate (CID 45358016) is sodium 2-(2-amino-4-chlorophenoxy)-5-chlorobenzenesulfonate.
What is the SMILES notation for sodium 2-(2-amino-4-chlorophenoxy)-5-chlorobenzenesulfonate?
The canonical SMILES for sodium 2-(2-amino-4-chlorophenoxy)-5-chlorobenzenesulfonate is Nc1cc(Cl)ccc1Oc1ccc(Cl)cc1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(2-amino-4-chlorophenoxy)-5-chlorobenzenesulfonate?
The InChIKey is YONKDBGAJAYCGT-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H9Cl2NO4S.Na/c13-7-1-3-10(9(15)5-7)19-11-4-2-8(14)6-12(11)20(16,17)18;/h1-6H,15H2,(H,16,17,18);/q;+1/p-1.
What are the key properties of sodium 2-(2-amino-4-chlorophenoxy)-5-chlorobenzenesulfonate?
sodium 2-(2-amino-4-chlorophenoxy)-5-chlorobenzenesulfonate 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-(2-amino-4-chlorophenoxy)-5-chlorobenzenesulfonate is sourced from PubChem (CID 45358016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).