Sodium;2,6-dinitrobenzoic acid;sulfanide

C₇H₅N₂NaO₆S — CID 174749266

About Sodium;2,6-dinitrobenzoic acid;sulfanide

Sodium;2,6-dinitrobenzoic acid;sulfanide (PubChem CID 174749266) has the molecular formula C₇H₅N₂NaO₆S and a molecular weight of 268.18 g/mol. Its IUPAC name is sodium;2,6-dinitrobenzoic acid;sulfanide.

Molecular Properties

• Compound Name: Sodium;2,6-dinitrobenzoic acid;sulfanide
• PubChem CID: 174749266
• Molecular Formula: C₇H₅N₂NaO₆S
• Molecular Weight: 268.18 g/mol
• Exact Mass: 267.98
• IUPAC Name: sodium;2,6-dinitrobenzoic acid;sulfanide
• SMILES: O=C(O)c1c([N+](=O)[O-])cccc1[N+](=O)[O-].[Na+].[SH-]
• InChI: InChI=1S/C7H4N2O6.Na.H2S/c10-7(11)6-4(8(12)13)2-1-3-5(6)9(14)15;;/h1-3H,(H,10,11);;1H2/q;+1;/p-1
• InChIKey: AKLKQVBIPRTQJS-UHFFFAOYSA-M
• XLogP: -2.06
• TPSA: 123.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	268.18
LogP ≤ 5	-2.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Sodium;2,6-dinitrobenzoic acid;sulfanide?

The IUPAC name of Sodium;2,6-dinitrobenzoic acid;sulfanide (CID 174749266) is sodium;2,6-dinitrobenzoic acid;sulfanide.

What is the SMILES notation for Sodium;2,6-dinitrobenzoic acid;sulfanide?

The canonical SMILES for Sodium;2,6-dinitrobenzoic acid;sulfanide is O=C(O)c1c([N+](=O)[O-])cccc1[N+](=O)[O-].[Na+].[SH-].

What is the InChIKey of Sodium;2,6-dinitrobenzoic acid;sulfanide?

The InChIKey is AKLKQVBIPRTQJS-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H4N2O6.Na.H2S/c10-7(11)6-4(8(12)13)2-1-3-5(6)9(14)15;;/h1-3H,(H,10,11);;1H2/q;+1;/p-1.

What are the key properties of Sodium;2,6-dinitrobenzoic acid;sulfanide?

Sodium;2,6-dinitrobenzoic acid;sulfanide has a molecular weight of 268.18 g/mol, XLogP of -2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Sodium;2,6-dinitrobenzoic acid;sulfanide is sourced from PubChem (CID 174749266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 174749266 — identifiers, structure, computed properties (public domain)

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