(3,4-diaminophenyl) 2,5-dichlorobenzenesulfonate

C12H10Cl2N2O3S — CID 21493519

IUPAC(3,4-diaminophenyl) 2,5-dichlorobenzenesulfonate
SMILESNc1ccc(OS(=O)(=O)c2cc(Cl)ccc2Cl)cc1N
InChIInChI=1S/C12H10Cl2N2O3S/c13-7-1-3-9(14)12(5-7)20(17,18)19-8-2-4-10(15)11(16)6-8/h1-6H,15-16H2
InChIKeyLSDRXTGKOHDSNG-UHFFFAOYSA-N
MW333.20 g/mol
LogP2.93
Rot. Bonds3

About (3,4-diaminophenyl) 2,5-dichlorobenzenesulfonate

(3,4-diaminophenyl) 2,5-dichlorobenzenesulfonate (PubChem CID 21493519) has the molecular formula C12H10Cl2N2O3S and a molecular weight of 333.20 g/mol. Its IUPAC name is (3,4-diaminophenyl) 2,5-dichlorobenzenesulfonate.

Molecular Properties

Compound Name(3,4-diaminophenyl) 2,5-dichlorobenzenesulfonate
PubChem CID21493519
Molecular FormulaC12H10Cl2N2O3S
Molecular Weight333.20 g/mol
Exact Mass331.98
IUPAC Name(3,4-diaminophenyl) 2,5-dichlorobenzenesulfonate
SMILESNc1ccc(OS(=O)(=O)c2cc(Cl)ccc2Cl)cc1N
InChIInChI=1S/C12H10Cl2N2O3S/c13-7-1-3-9(14)12(5-7)20(17,18)19-8-2-4-10(15)11(16)6-8/h1-6H,15-16H2
InChIKeyLSDRXTGKOHDSNG-UHFFFAOYSA-N
XLogP2.93
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.20
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,4-diaminophenyl) 2,5-dichlorobenzenesulfonate?
The IUPAC name of (3,4-diaminophenyl) 2,5-dichlorobenzenesulfonate (CID 21493519) is (3,4-diaminophenyl) 2,5-dichlorobenzenesulfonate.
What is the SMILES notation for (3,4-diaminophenyl) 2,5-dichlorobenzenesulfonate?
The canonical SMILES for (3,4-diaminophenyl) 2,5-dichlorobenzenesulfonate is Nc1ccc(OS(=O)(=O)c2cc(Cl)ccc2Cl)cc1N.
What is the InChIKey of (3,4-diaminophenyl) 2,5-dichlorobenzenesulfonate?
The InChIKey is LSDRXTGKOHDSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2O3S/c13-7-1-3-9(14)12(5-7)20(17,18)19-8-2-4-10(15)11(16)6-8/h1-6H,15-16H2.
What are the key properties of (3,4-diaminophenyl) 2,5-dichlorobenzenesulfonate?
(3,4-diaminophenyl) 2,5-dichlorobenzenesulfonate has a molecular weight of 333.20 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diaminophenyl) 2,5-dichlorobenzenesulfonate is sourced from PubChem (CID 21493519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).