potassium 4-chloro-3,5-dinitrobenzenesulfonic acid

C6H3ClKN2O7S+ — CID 54600157

IUPACpotassium 4-chloro-3,5-dinitrobenzenesulfonic acid
SMILESO=[N+]([O-])c1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1Cl.[K+]
InChIInChI=1S/C6H3ClN2O7S.K/c7-6-4(8(10)11)1-3(17(14,15)16)2-5(6)9(12)13;/h1-2H,(H,14,15,16);/q;+1
InChIKeySOKIKHRZBYSIFN-UHFFFAOYSA-N
MW321.72 g/mol
LogP-1.59
Rot. Bonds3

About potassium 4-chloro-3,5-dinitrobenzenesulfonic acid

potassium 4-chloro-3,5-dinitrobenzenesulfonic acid (PubChem CID 54600157) has the molecular formula C6H3ClKN2O7S+ and a molecular weight of 321.72 g/mol. Its IUPAC name is potassium 4-chloro-3,5-dinitrobenzenesulfonic acid.

Molecular Properties

Compound Namepotassium 4-chloro-3,5-dinitrobenzenesulfonic acid
PubChem CID54600157
Molecular FormulaC6H3ClKN2O7S+
Molecular Weight321.72 g/mol
Exact Mass320.90
IUPAC Namepotassium 4-chloro-3,5-dinitrobenzenesulfonic acid
SMILESO=[N+]([O-])c1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1Cl.[K+]
InChIInChI=1S/C6H3ClN2O7S.K/c7-6-4(8(10)11)1-3(17(14,15)16)2-5(6)9(12)13;/h1-2H,(H,14,15,16);/q;+1
InChIKeySOKIKHRZBYSIFN-UHFFFAOYSA-N
XLogP-1.59
TPSA140.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.72
LogP ≤ 5-1.59
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
azane;3-chloro-4-hydroxy-5-nitrobenzenesulfonic acid
CID 170846694
4-amino-3,5-dinitrobenzenesulfonic acid
CID 3562834
CID 131880892
CID 131880892
3,4-dinitrobenzenesulfonic acid
CID 21271067
3-bromo-4-methyl-5-nitrobenzenesulfonic acid
CID 141287889
4-chloro-2,6-dinitrobenzenesulfonic acid
CID 3510155
2-chloro-1-nitro-3,5-bis(trifluoromethylsulfonyl)benzene
CID 2304981
sodium 8-nitronaphthalene-1,3,6-trisulfonic acid
CID 54609415
4-amino-3,5-dinitrobenzenesulfonic acid;4-chlorobenzenesulfonic acid;4-chloro-3,5-dinitrobenzenesulfonic acid;2,5-dichlorobenzenesulfonic acid;4-methyl-3-nitrobenzenesulfonic acid
CID 161153090
2-formyl-6-nitro-4-sulfobenzoic acid
CID 56633697
2,3,4-trichloro-1,5-dinitrobenzene
CID 22875

Frequently Asked Questions

What is the IUPAC name of potassium 4-chloro-3,5-dinitrobenzenesulfonic acid?
The IUPAC name of potassium 4-chloro-3,5-dinitrobenzenesulfonic acid (CID 54600157) is potassium 4-chloro-3,5-dinitrobenzenesulfonic acid.
What is the SMILES notation for potassium 4-chloro-3,5-dinitrobenzenesulfonic acid?
The canonical SMILES for potassium 4-chloro-3,5-dinitrobenzenesulfonic acid is O=[N+]([O-])c1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1Cl.[K+].
What is the InChIKey of potassium 4-chloro-3,5-dinitrobenzenesulfonic acid?
The InChIKey is SOKIKHRZBYSIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClN2O7S.K/c7-6-4(8(10)11)1-3(17(14,15)16)2-5(6)9(12)13;/h1-2H,(H,14,15,16);/q;+1.
What are the key properties of potassium 4-chloro-3,5-dinitrobenzenesulfonic acid?
potassium 4-chloro-3,5-dinitrobenzenesulfonic acid has a molecular weight of 321.72 g/mol, XLogP of -1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-chloro-3,5-dinitrobenzenesulfonic acid is sourced from PubChem (CID 54600157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).