potassium 4-chloro-3-nitrobenzenesulfonate

C6H3ClKNO5S — CID 44654283

IUPACpotassium 4-chloro-3-nitrobenzenesulfonate
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/p-1
InChIKeyLOEIXPJQKVLCSA-UHFFFAOYSA-M
MW275.71 g/mol
LogP-1.84
Rot. Bonds2

About potassium 4-chloro-3-nitrobenzenesulfonate

potassium 4-chloro-3-nitrobenzenesulfonate (PubChem CID 44654283) has the molecular formula C6H3ClKNO5S and a molecular weight of 275.71 g/mol. Its IUPAC name is potassium 4-chloro-3-nitrobenzenesulfonate.

Molecular Properties

Compound Namepotassium 4-chloro-3-nitrobenzenesulfonate
PubChem CID44654283
Molecular FormulaC6H3ClKNO5S
Molecular Weight275.71 g/mol
Exact Mass274.91
IUPAC Namepotassium 4-chloro-3-nitrobenzenesulfonate
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/p-1
InChIKeyLOEIXPJQKVLCSA-UHFFFAOYSA-M
XLogP-1.84
TPSA100.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.71
LogP ≤ 5-1.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of potassium 4-chloro-3-nitrobenzenesulfonate?
The IUPAC name of potassium 4-chloro-3-nitrobenzenesulfonate (CID 44654283) is potassium 4-chloro-3-nitrobenzenesulfonate.
What is the SMILES notation for potassium 4-chloro-3-nitrobenzenesulfonate?
The canonical SMILES for potassium 4-chloro-3-nitrobenzenesulfonate is O=[N+]([O-])c1cc(S(=O)(=O)[O-])ccc1Cl.[K+].
What is the InChIKey of potassium 4-chloro-3-nitrobenzenesulfonate?
The InChIKey is LOEIXPJQKVLCSA-UHFFFAOYSA-M. 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/p-1.
What are the key properties of potassium 4-chloro-3-nitrobenzenesulfonate?
potassium 4-chloro-3-nitrobenzenesulfonate has a molecular weight of 275.71 g/mol, XLogP of -1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-chloro-3-nitrobenzenesulfonate is sourced from PubChem (CID 44654283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).