sodium;2,6-dinitrobenzoic acid;sulfanide

C7H5N2NaO6S — CID 174749266

IUPACsodium;2,6-dinitrobenzoic acid;sulfanide
SMILESO=C(O)c1c([N+](=O)[O-])cccc1[N+](=O)[O-].[Na+].[SH-]
InChIInChI=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
InChIKeyAKLKQVBIPRTQJS-UHFFFAOYSA-M
MW268.18 g/mol
LogP-2.06
Rot. Bonds3

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 Namesodium;2,6-dinitrobenzoic acid;sulfanide
PubChem CID174749266
Molecular FormulaC7H5N2NaO6S
Molecular Weight268.18 g/mol
Exact Mass267.98
IUPAC Namesodium;2,6-dinitrobenzoic acid;sulfanide
SMILESO=C(O)c1c([N+](=O)[O-])cccc1[N+](=O)[O-].[Na+].[SH-]
InChIInChI=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
InChIKeyAKLKQVBIPRTQJS-UHFFFAOYSA-M
XLogP-2.06
TPSA123.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.18
LogP ≤ 5-2.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

sodium 2-carboxy-3-nitrobenzoate
CID 70569623
2-fluoro-6-nitrobenzoic acid
CID 603758
CID 70569621
CID 70569621
2-chloro-6-nitrobenzoic acid
CID 170923318
2-isocyano-6-nitrobenzoic acid
CID 171601140
sodium;hydride;2-methoxycarbonyl-6-nitrobenzoic acid
CID 173336466
2-nitro-6-(3-oxidodioxaziridin-3-ium-3-yl)benzoic acid
CID 139086094
2-nitro-6-(3-oxobutyl)benzoic acid
CID 174642926
2-(2-aminobenzoyl)-6-nitrobenzoic acid
CID 139660057
N,N-diethylethanamine;3-nitrophthalic acid
CID 173102006
methyl 2-methyl-6-nitrobenzoate;2-methyl-6-nitrobenzoic acid
CID 158472123
sodium;hydride;2-nitrobenzoic acid
CID 173210089

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).