2,4,6-trinitrobenzenesulfonic acid

C6H3N3O9S — CID 11045

IUPAC2,4,6-trinitrobenzenesulfonic acid
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C6H3N3O9S/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)
InChIKeyNHJVRSWLHSJWIN-UHFFFAOYSA-N
MW293.17 g/mol
LogP0.66
Rot. Bonds4

About 2,4,6-trinitrobenzenesulfonic acid

2,4,6-trinitrobenzenesulfonic acid (PubChem CID 11045) has the molecular formula C6H3N3O9S and a molecular weight of 293.17 g/mol. Its IUPAC name is 2,4,6-trinitrobenzenesulfonic acid.

Molecular Properties

Compound Name2,4,6-trinitrobenzenesulfonic acid
PubChem CID11045
Molecular FormulaC6H3N3O9S
Molecular Weight293.17 g/mol
Exact Mass292.96
IUPAC Name2,4,6-trinitrobenzenesulfonic acid
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C6H3N3O9S/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)
InChIKeyNHJVRSWLHSJWIN-UHFFFAOYSA-N
XLogP0.66
TPSA183.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.17
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

2,4-Dinitrobenzenesulfonic acid
CID 6959
4-Nitrobenzenesulfonic acid
CID 8740
Benzenesulfonyl chloride, 2,4-dinitro-
CID 74255
2,4-Dinitrobenzenesulfenyl chloride
CID 68251
Sulfone, bis(2,4-dinitrophenyl)
CID 97432
2-Nitrobenzenesulphonic acid
CID 6664
4-Amino-2-nitrobenzenesulfonic acid
CID 69735
Sodium 2,4-dinitrobenzenesulfonate
CID 70168
2,4-Dinitrobenzenesulfonic acid dihydrate
CID 2724588
N-Hydroxy-2-nitrobenzenesulfonamide
CID 23645544
Benzenethiol, 2,4-dinitro-
CID 75201
Sodium trinitrobenzenesulphonate
CID 517400

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trinitrobenzenesulfonic acid?
The IUPAC name of 2,4,6-trinitrobenzenesulfonic acid (CID 11045) is 2,4,6-trinitrobenzenesulfonic acid.
What is the SMILES notation for 2,4,6-trinitrobenzenesulfonic acid?
The canonical SMILES for 2,4,6-trinitrobenzenesulfonic acid is O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 2,4,6-trinitrobenzenesulfonic acid?
The InChIKey is NHJVRSWLHSJWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N3O9S/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).
What are the key properties of 2,4,6-trinitrobenzenesulfonic acid?
2,4,6-trinitrobenzenesulfonic acid has a molecular weight of 293.17 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trinitrobenzenesulfonic acid is sourced from PubChem (CID 11045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).