4-amino-2,6-dichlorobenzenesulfonic acid

C6H5Cl2NO3S — CID 87094109

IUPAC4-amino-2,6-dichlorobenzenesulfonic acid
SMILESNc1cc(Cl)c(S(=O)(=O)O)c(Cl)c1
InChIInChI=1S/C6H5Cl2NO3S/c7-4-1-3(9)2-5(8)6(4)13(10,11)12/h1-2H,9H2,(H,10,11,12)
InChIKeyFSQIFGIENGYCOJ-UHFFFAOYSA-N
MW242.08 g/mol
LogP1.82
Rot. Bonds1

About 4-amino-2,6-dichlorobenzenesulfonic acid

4-amino-2,6-dichlorobenzenesulfonic acid (PubChem CID 87094109) has the molecular formula C6H5Cl2NO3S and a molecular weight of 242.08 g/mol. Its IUPAC name is 4-amino-2,6-dichlorobenzenesulfonic acid.

Molecular Properties

Compound Name4-amino-2,6-dichlorobenzenesulfonic acid
PubChem CID87094109
Molecular FormulaC6H5Cl2NO3S
Molecular Weight242.08 g/mol
Exact Mass240.94
IUPAC Name4-amino-2,6-dichlorobenzenesulfonic acid
SMILESNc1cc(Cl)c(S(=O)(=O)O)c(Cl)c1
InChIInChI=1S/C6H5Cl2NO3S/c7-4-1-3(9)2-5(8)6(4)13(10,11)12/h1-2H,9H2,(H,10,11,12)
InChIKeyFSQIFGIENGYCOJ-UHFFFAOYSA-N
XLogP1.82
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.08
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-amino-2,6-dichlorobenzenesulfonic acid?
The IUPAC name of 4-amino-2,6-dichlorobenzenesulfonic acid (CID 87094109) is 4-amino-2,6-dichlorobenzenesulfonic acid.
What is the SMILES notation for 4-amino-2,6-dichlorobenzenesulfonic acid?
The canonical SMILES for 4-amino-2,6-dichlorobenzenesulfonic acid is Nc1cc(Cl)c(S(=O)(=O)O)c(Cl)c1.
What is the InChIKey of 4-amino-2,6-dichlorobenzenesulfonic acid?
The InChIKey is FSQIFGIENGYCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl2NO3S/c7-4-1-3(9)2-5(8)6(4)13(10,11)12/h1-2H,9H2,(H,10,11,12).
What are the key properties of 4-amino-2,6-dichlorobenzenesulfonic acid?
4-amino-2,6-dichlorobenzenesulfonic acid has a molecular weight of 242.08 g/mol, XLogP of 1.82, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,6-dichlorobenzenesulfonic acid is sourced from PubChem (CID 87094109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).