sodium 2,4,6-trinitrobenzenesulfonate

C6H2N3NaO9S — CID 517400

IUPACsodium 2,4,6-trinitrobenzenesulfonate
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)[O-])c([N+](=O)[O-])c1.[Na+]
InChIInChI=1S/C6H3N3O9S.Na/c10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15;/h1-2H,(H,16,17,18);/q;+1/p-1
InChIKeyNCGJACBPALRHNG-UHFFFAOYSA-M
MW315.15 g/mol
LogP-2.68
Rot. Bonds4

About sodium 2,4,6-trinitrobenzenesulfonate

sodium 2,4,6-trinitrobenzenesulfonate (PubChem CID 517400) has the molecular formula C6H2N3NaO9S and a molecular weight of 315.15 g/mol. Its IUPAC name is sodium 2,4,6-trinitrobenzenesulfonate.

Molecular Properties

Compound Namesodium 2,4,6-trinitrobenzenesulfonate
PubChem CID517400
Molecular FormulaC6H2N3NaO9S
Molecular Weight315.15 g/mol
Exact Mass314.94
IUPAC Namesodium 2,4,6-trinitrobenzenesulfonate
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)[O-])c([N+](=O)[O-])c1.[Na+]
InChIInChI=1S/C6H3N3O9S.Na/c10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15;/h1-2H,(H,16,17,18);/q;+1/p-1
InChIKeyNCGJACBPALRHNG-UHFFFAOYSA-M
XLogP-2.68
TPSA186.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.15
LogP ≤ 5-2.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2,4,6-trinitrobenzenesulfonate?
The IUPAC name of sodium 2,4,6-trinitrobenzenesulfonate (CID 517400) is sodium 2,4,6-trinitrobenzenesulfonate.
What is the SMILES notation for sodium 2,4,6-trinitrobenzenesulfonate?
The canonical SMILES for sodium 2,4,6-trinitrobenzenesulfonate is O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)[O-])c([N+](=O)[O-])c1.[Na+].
What is the InChIKey of sodium 2,4,6-trinitrobenzenesulfonate?
The InChIKey is NCGJACBPALRHNG-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H3N3O9S.Na/c10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15;/h1-2H,(H,16,17,18);/q;+1/p-1.
What are the key properties of sodium 2,4,6-trinitrobenzenesulfonate?
sodium 2,4,6-trinitrobenzenesulfonate has a molecular weight of 315.15 g/mol, XLogP of -2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,4,6-trinitrobenzenesulfonate is sourced from PubChem (CID 517400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).