4-chloro-2,6-dinitrobenzenesulfonic acid

C6H3ClN2O7S — CID 3510155

IUPAC4-chloro-2,6-dinitrobenzenesulfonic acid
SMILESO=[N+]([O-])c1cc(Cl)cc([N+](=O)[O-])c1S(=O)(=O)O
InChIInChI=1S/C6H3ClN2O7S/c7-3-1-4(8(10)11)6(17(14,15)16)5(2-3)9(12)13/h1-2H,(H,14,15,16)
InChIKeyZASUMZAIIASPCF-UHFFFAOYSA-N
MW282.62 g/mol
LogP1.40
Rot. Bonds3

About 4-chloro-2,6-dinitrobenzenesulfonic acid

4-chloro-2,6-dinitrobenzenesulfonic acid (PubChem CID 3510155) has the molecular formula C6H3ClN2O7S and a molecular weight of 282.62 g/mol. Its IUPAC name is 4-chloro-2,6-dinitrobenzenesulfonic acid.

Molecular Properties

Compound Name4-chloro-2,6-dinitrobenzenesulfonic acid
PubChem CID3510155
Molecular FormulaC6H3ClN2O7S
Molecular Weight282.62 g/mol
Exact Mass281.93
IUPAC Name4-chloro-2,6-dinitrobenzenesulfonic acid
SMILESO=[N+]([O-])c1cc(Cl)cc([N+](=O)[O-])c1S(=O)(=O)O
InChIInChI=1S/C6H3ClN2O7S/c7-3-1-4(8(10)11)6(17(14,15)16)5(2-3)9(12)13/h1-2H,(H,14,15,16)
InChIKeyZASUMZAIIASPCF-UHFFFAOYSA-N
XLogP1.40
TPSA140.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.62
LogP ≤ 51.40
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

4-chloro-2,6-dinitrophenolate
CID 36690453
5-chloro-7-nitro-3-sulfo-1H-indole-2-carboxylic acid
CID 163712535
4-acetyloxy-2,6-dinitrobenzenesulfonic acid
CID 131977049
potassium 4-chloro-3,5-dinitrobenzenesulfonic acid
CID 54600157
2-amino-4,6-dinitrobenzenesulfonic acid
CID 130181246
potassium 4-chloro-3-nitrobenzenesulfonic acid
CID 54600427
5-chloro-4-nitrothiophene-2-sulfonic acid;silver
CID 76602645
5-chloro-3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid
CID 23033925
azane;3-chloro-4-hydroxy-5-nitrobenzenesulfonic acid
CID 170846694
5-chloro-2-methyl-3-nitrobenzenesulfonamide
CID 63839847
3,4-dinitrobenzenesulfonic acid
CID 21271067
(5-chloro-2-nitrophenyl)sulfamic acid
CID 11842973

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,6-dinitrobenzenesulfonic acid?
The IUPAC name of 4-chloro-2,6-dinitrobenzenesulfonic acid (CID 3510155) is 4-chloro-2,6-dinitrobenzenesulfonic acid.
What is the SMILES notation for 4-chloro-2,6-dinitrobenzenesulfonic acid?
The canonical SMILES for 4-chloro-2,6-dinitrobenzenesulfonic acid is O=[N+]([O-])c1cc(Cl)cc([N+](=O)[O-])c1S(=O)(=O)O.
What is the InChIKey of 4-chloro-2,6-dinitrobenzenesulfonic acid?
The InChIKey is ZASUMZAIIASPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClN2O7S/c7-3-1-4(8(10)11)6(17(14,15)16)5(2-3)9(12)13/h1-2H,(H,14,15,16).
What are the key properties of 4-chloro-2,6-dinitrobenzenesulfonic acid?
4-chloro-2,6-dinitrobenzenesulfonic acid has a molecular weight of 282.62 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,6-dinitrobenzenesulfonic acid is sourced from PubChem (CID 3510155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).