3,4-dinitrobenzenesulfonic acid

C6H4N2O7S — CID 21271067

IUPAC3,4-dinitrobenzenesulfonic acid
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C6H4N2O7S/c9-7(10)5-2-1-4(16(13,14)15)3-6(5)8(11)12/h1-3H,(H,13,14,15)
InChIKeyARCILPLDFAHVFW-UHFFFAOYSA-N
MW248.17 g/mol
LogP0.75
Rot. Bonds3

About 3,4-dinitrobenzenesulfonic acid

3,4-dinitrobenzenesulfonic acid (PubChem CID 21271067) has the molecular formula C6H4N2O7S and a molecular weight of 248.17 g/mol. Its IUPAC name is 3,4-dinitrobenzenesulfonic acid.

Molecular Properties

Compound Name3,4-dinitrobenzenesulfonic acid
PubChem CID21271067
Molecular FormulaC6H4N2O7S
Molecular Weight248.17 g/mol
Exact Mass247.97
IUPAC Name3,4-dinitrobenzenesulfonic acid
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C6H4N2O7S/c9-7(10)5-2-1-4(16(13,14)15)3-6(5)8(11)12/h1-3H,(H,13,14,15)
InChIKeyARCILPLDFAHVFW-UHFFFAOYSA-N
XLogP0.75
TPSA140.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.17
LogP ≤ 50.75
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

potassium 4-chloro-3-nitrobenzenesulfonic acid
CID 54600427
disodium bis(2-nitro-5-sulfobenzoate)
CID 166065535
4-amino-3,5-dinitrobenzenesulfonic acid
CID 3562834
potassium 4-chloro-3,5-dinitrobenzenesulfonic acid
CID 54600157
CID 131880892
CID 131880892
4-formamido-3-nitrobenzenesulfonic acid
CID 168651241
lithium;hydride;8-hydroxy-5,7-dinitronaphthalene-2-sulfonic acid
CID 173446048
6-amino-8-nitronaphthalene-2-sulfonic acid
CID 118985201
4-acetyloxy-3-nitrobenzenesulfonic acid
CID 71346838
3-nitrobenzenesulfonic acid
CID 7387
3-nitro-4-propanoyloxybenzenesulfonic acid
CID 170621408
4-nitrobenzenesulfonic acid
CID 160847002

Frequently Asked Questions

What is the IUPAC name of 3,4-dinitrobenzenesulfonic acid?
The IUPAC name of 3,4-dinitrobenzenesulfonic acid (CID 21271067) is 3,4-dinitrobenzenesulfonic acid.
What is the SMILES notation for 3,4-dinitrobenzenesulfonic acid?
The canonical SMILES for 3,4-dinitrobenzenesulfonic acid is O=[N+]([O-])c1ccc(S(=O)(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 3,4-dinitrobenzenesulfonic acid?
The InChIKey is ARCILPLDFAHVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O7S/c9-7(10)5-2-1-4(16(13,14)15)3-6(5)8(11)12/h1-3H,(H,13,14,15).
What are the key properties of 3,4-dinitrobenzenesulfonic acid?
3,4-dinitrobenzenesulfonic acid has a molecular weight of 248.17 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dinitrobenzenesulfonic acid is sourced from PubChem (CID 21271067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).