2,4-diamino-5-[(3,5-dinitro-2-oxidophenyl)diazenyl]benzenesulfonate

C12H8N6O8S-2 — CID 7142176

IUPAC2,4-diamino-5-[(3,5-dinitro-2-oxidophenyl)diazenyl]benzenesulfonate
SMILESNc1cc(N)c(S(=O)(=O)[O-])cc1/N=N/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C12H10N6O8S/c13-6-3-7(14)11(27(24,25)26)4-8(6)15-16-9-1-5(17(20)21)2-10(12(9)19)18(22)23/h1-4,19H,13-14H2,(H,24,25,26)/p-2/b16-15+
InChIKeyYELYYJBDBXBBTL-FOCLMDBBSA-L
MW396.30 g/mol
LogP1.06
Rot. Bonds5

About 2,4-diamino-5-[(3,5-dinitro-2-oxidophenyl)diazenyl]benzenesulfonate

2,4-diamino-5-[(3,5-dinitro-2-oxidophenyl)diazenyl]benzenesulfonate (PubChem CID 7142176) has the molecular formula C12H8N6O8S-2 and a molecular weight of 396.30 g/mol. Its IUPAC name is 2,4-diamino-5-[(3,5-dinitro-2-oxidophenyl)diazenyl]benzenesulfonate.

Molecular Properties

Compound Name2,4-diamino-5-[(3,5-dinitro-2-oxidophenyl)diazenyl]benzenesulfonate
PubChem CID7142176
Molecular FormulaC12H8N6O8S-2
Molecular Weight396.30 g/mol
Exact Mass396.01
IUPAC Name2,4-diamino-5-[(3,5-dinitro-2-oxidophenyl)diazenyl]benzenesulfonate
SMILESNc1cc(N)c(S(=O)(=O)[O-])cc1/N=N/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C12H10N6O8S/c13-6-3-7(14)11(27(24,25)26)4-8(6)15-16-9-1-5(17(20)21)2-10(12(9)19)18(22)23/h1-4,19H,13-14H2,(H,24,25,26)/p-2/b16-15+
InChIKeyYELYYJBDBXBBTL-FOCLMDBBSA-L
XLogP1.06
TPSA243.30 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.30
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-5-[(3,5-dinitro-2-oxidophenyl)diazenyl]benzenesulfonate?
The IUPAC name of 2,4-diamino-5-[(3,5-dinitro-2-oxidophenyl)diazenyl]benzenesulfonate (CID 7142176) is 2,4-diamino-5-[(3,5-dinitro-2-oxidophenyl)diazenyl]benzenesulfonate.
What is the SMILES notation for 2,4-diamino-5-[(3,5-dinitro-2-oxidophenyl)diazenyl]benzenesulfonate?
The canonical SMILES for 2,4-diamino-5-[(3,5-dinitro-2-oxidophenyl)diazenyl]benzenesulfonate is Nc1cc(N)c(S(=O)(=O)[O-])cc1/N=N/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-].
What is the InChIKey of 2,4-diamino-5-[(3,5-dinitro-2-oxidophenyl)diazenyl]benzenesulfonate?
The InChIKey is YELYYJBDBXBBTL-FOCLMDBBSA-L. The full InChI is InChI=1S/C12H10N6O8S/c13-6-3-7(14)11(27(24,25)26)4-8(6)15-16-9-1-5(17(20)21)2-10(12(9)19)18(22)23/h1-4,19H,13-14H2,(H,24,25,26)/p-2/b16-15+.
What are the key properties of 2,4-diamino-5-[(3,5-dinitro-2-oxidophenyl)diazenyl]benzenesulfonate?
2,4-diamino-5-[(3,5-dinitro-2-oxidophenyl)diazenyl]benzenesulfonate has a molecular weight of 396.30 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-5-[(3,5-dinitro-2-oxidophenyl)diazenyl]benzenesulfonate is sourced from PubChem (CID 7142176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).