potassium 4-chloro-3-nitrobenzenesulfonic acid

C6H4ClKNO5S+ — CID 54600427

IUPACpotassium 4-chloro-3-nitrobenzenesulfonic acid
SMILESO=[N+]([O-])c1cc(S(=O)(=O)O)ccc1Cl.[K+]
InChIInChI=1S/C6H4ClNO5S.K/c7-5-2-1-4(14(11,12)13)3-6(5)8(9)10;/h1-3H,(H,11,12,13);/q;+1
InChIKeyLOEIXPJQKVLCSA-UHFFFAOYSA-N
MW276.72 g/mol
LogP-1.50
Rot. Bonds2

About potassium 4-chloro-3-nitrobenzenesulfonic acid

potassium 4-chloro-3-nitrobenzenesulfonic acid (PubChem CID 54600427) has the molecular formula C6H4ClKNO5S+ and a molecular weight of 276.72 g/mol. Its IUPAC name is potassium 4-chloro-3-nitrobenzenesulfonic acid.

Molecular Properties

Compound Namepotassium 4-chloro-3-nitrobenzenesulfonic acid
PubChem CID54600427
Molecular FormulaC6H4ClKNO5S+
Molecular Weight276.72 g/mol
Exact Mass275.91
IUPAC Namepotassium 4-chloro-3-nitrobenzenesulfonic acid
SMILESO=[N+]([O-])c1cc(S(=O)(=O)O)ccc1Cl.[K+]
InChIInChI=1S/C6H4ClNO5S.K/c7-5-2-1-4(14(11,12)13)3-6(5)8(9)10;/h1-3H,(H,11,12,13);/q;+1
InChIKeyLOEIXPJQKVLCSA-UHFFFAOYSA-N
XLogP-1.50
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 5-1.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-3,5-dinitrobenzenesulfonic acid
CID 54600157
3,4-dinitrobenzenesulfonic acid
CID 21271067
potassium;4-chloro-3-nitrobenzenesulfonate;4-chloro-3-nitrobenzenesulfonyl chloride
CID 159793173
azane;3-chloro-4-hydroxy-5-nitrobenzenesulfonic acid
CID 170846694
8-chloro-5-nitro-9,10-dioxoanthracene-2-sulfonic acid
CID 3090905
1-chloro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfonyl-2-nitrobenzene
CID 2909341
4-amino-3,5-dinitrobenzenesulfonic acid
CID 3562834
4-chloro-3-nitro-N-piperidin-1-ylbenzenesulfonamide
CID 83014231
[(4-chloro-3-nitrophenyl)sulfonylamino]methylphosphonic acid
CID 22179300
[(4-chloro-3-nitrophenyl)sulfonylamino]thiourea
CID 65214693
4-chloro-N-(4-chlorophenyl)-3-nitrobenzenesulfonamide
CID 2888137
4-chloro-N-(2-chloroethyl)-3-nitrobenzenesulfonamide
CID 61288897

Frequently Asked Questions

What is the IUPAC name of potassium 4-chloro-3-nitrobenzenesulfonic acid?
The IUPAC name of potassium 4-chloro-3-nitrobenzenesulfonic acid (CID 54600427) is potassium 4-chloro-3-nitrobenzenesulfonic acid.
What is the SMILES notation for potassium 4-chloro-3-nitrobenzenesulfonic acid?
The canonical SMILES for potassium 4-chloro-3-nitrobenzenesulfonic acid is O=[N+]([O-])c1cc(S(=O)(=O)O)ccc1Cl.[K+].
What is the InChIKey of potassium 4-chloro-3-nitrobenzenesulfonic acid?
The InChIKey is LOEIXPJQKVLCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClNO5S.K/c7-5-2-1-4(14(11,12)13)3-6(5)8(9)10;/h1-3H,(H,11,12,13);/q;+1.
What are the key properties of potassium 4-chloro-3-nitrobenzenesulfonic acid?
potassium 4-chloro-3-nitrobenzenesulfonic acid has a molecular weight of 276.72 g/mol, XLogP of -1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-chloro-3-nitrobenzenesulfonic acid is sourced from PubChem (CID 54600427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).