dipotassium;nitrobenzene;sulfate

C6H5K2NO6S — CID 161002663

IUPACdipotassium;nitrobenzene;sulfate
SMILESO=S(=O)([O-])[O-].O=[N+]([O-])c1ccccc1.[K+].[K+]
InChIInChI=1S/C6H5NO2.2K.H2O4S/c8-7(9)6-4-2-1-3-5-6;;;1-5(2,3)4/h1-5H;;;(H2,1,2,3,4)/q;2*+1;/p-2
InChIKeyTWBXGOMZLDRZQU-UHFFFAOYSA-L
MW297.37 g/mol
LogP-5.74
Rot. Bonds1

About dipotassium;nitrobenzene;sulfate

dipotassium;nitrobenzene;sulfate (PubChem CID 161002663) has the molecular formula C6H5K2NO6S and a molecular weight of 297.37 g/mol. Its IUPAC name is dipotassium;nitrobenzene;sulfate.

Molecular Properties

Compound Namedipotassium;nitrobenzene;sulfate
PubChem CID161002663
Molecular FormulaC6H5K2NO6S
Molecular Weight297.37 g/mol
Exact Mass296.91
IUPAC Namedipotassium;nitrobenzene;sulfate
SMILESO=S(=O)([O-])[O-].O=[N+]([O-])c1ccccc1.[K+].[K+]
InChIInChI=1S/C6H5NO2.2K.H2O4S/c8-7(9)6-4-2-1-3-5-6;;;1-5(2,3)4/h1-5H;;;(H2,1,2,3,4)/q;2*+1;/p-2
InChIKeyTWBXGOMZLDRZQU-UHFFFAOYSA-L
XLogP-5.74
TPSA123.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.37
LogP ≤ 5-5.74
H-Bond Donors ≤ 50
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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

nitrobenzene;sulfamide
CID 19382092
azane;nitrobenzene
CID 23197461
arsane;nitrobenzene
CID 174282180
benzene;iron;nitrobenzene
CID 174446919
calcium nitrobenzene
CID 67916702
azanium nitrobenzene
CID 22989049
methane;nitrobenzene;sulfuryl dichloride
CID 174890288
iron(3+);nitrobenzene;trichloride
CID 70503336
magnesium;hydride;nitrobenzene
CID 173371093
iron;methane;nitrobenzene
CID 175081715
nitrobenzene;sulfanol
CID 174553859
carbon dioxide;nitrobenzene
CID 163592574

Frequently Asked Questions

What is the IUPAC name of dipotassium;nitrobenzene;sulfate?
The IUPAC name of dipotassium;nitrobenzene;sulfate (CID 161002663) is dipotassium;nitrobenzene;sulfate.
What is the SMILES notation for dipotassium;nitrobenzene;sulfate?
The canonical SMILES for dipotassium;nitrobenzene;sulfate is O=S(=O)([O-])[O-].O=[N+]([O-])c1ccccc1.[K+].[K+].
What is the InChIKey of dipotassium;nitrobenzene;sulfate?
The InChIKey is TWBXGOMZLDRZQU-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H5NO2.2K.H2O4S/c8-7(9)6-4-2-1-3-5-6;;;1-5(2,3)4/h1-5H;;;(H2,1,2,3,4)/q;2*+1;/p-2.
What are the key properties of dipotassium;nitrobenzene;sulfate?
dipotassium;nitrobenzene;sulfate has a molecular weight of 297.37 g/mol, XLogP of -5.74, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;nitrobenzene;sulfate is sourced from PubChem (CID 161002663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).