dipotassium;(5-nitro-2-oxidophenyl) sulfate;hydrate

C6H5K2NO8S — CID 45052178

IUPACdipotassium;(5-nitro-2-oxidophenyl) sulfate;hydrate
SMILESO.O=[N+]([O-])c1ccc([O-])c(OS(=O)(=O)[O-])c1.[K+].[K+]
InChIInChI=1S/C6H5NO7S.2K.H2O/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13;;;/h1-3,8H,(H,11,12,13);;;1H2/q;2*+1;/p-2
InChIKeyHLDXEHWLUMQPPO-UHFFFAOYSA-L
MW329.37 g/mol
LogP-7.31
Rot. Bonds3

About dipotassium;(5-nitro-2-oxidophenyl) sulfate;hydrate

dipotassium;(5-nitro-2-oxidophenyl) sulfate;hydrate (PubChem CID 45052178) has the molecular formula C6H5K2NO8S and a molecular weight of 329.37 g/mol. Its IUPAC name is dipotassium;(5-nitro-2-oxidophenyl) sulfate;hydrate.

Molecular Properties

Compound Namedipotassium;(5-nitro-2-oxidophenyl) sulfate;hydrate
PubChem CID45052178
Molecular FormulaC6H5K2NO8S
Molecular Weight329.37 g/mol
Exact Mass328.90
IUPAC Namedipotassium;(5-nitro-2-oxidophenyl) sulfate;hydrate
SMILESO.O=[N+]([O-])c1ccc([O-])c(OS(=O)(=O)[O-])c1.[K+].[K+]
InChIInChI=1S/C6H5NO7S.2K.H2O/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13;;;/h1-3,8H,(H,11,12,13);;;1H2/q;2*+1;/p-2
InChIKeyHLDXEHWLUMQPPO-UHFFFAOYSA-L
XLogP-7.31
TPSA164.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 5-7.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

dipotassium;(5-nitro-2-oxidophenyl) sulfate;dihydrate
CID 91895484
(4-nitro-2-sulfooxyphenyl) hydrogen sulfate
CID 15643718
2-(methylcarbamoyl)-4-nitrophenolate
CID 7072316
2-cyano-4-nitrophenolate
CID 15373227
(2-methoxy-5-nitrophenyl) hydrogen sulfate
CID 91556301
(2-formyl-5-nitrophenyl) hypobromite
CID 174599532
2-(2,5-dinitrophenoxy)-1,4-dinitrobenzene
CID 139890648
2-aminooxy-5-nitrobenzamide
CID 79421918
N-(2-methoxy-4-nitrophenyl)-4-nitrobenzenesulfonamide
CID 3300221
bismuth tris(4-nitro-7-oxocyclohepta-1,3,5-trien-1-olate)
CID 11980909
disodium;4-nitro-2-[(5-nitro-2-oxidophenyl)disulfanyl]phenolate
CID 169434656
2-(3,5-dimethylcyclohexyl)oxy-4-nitrobenzoic acid
CID 64731178

Frequently Asked Questions

What is the IUPAC name of dipotassium;(5-nitro-2-oxidophenyl) sulfate;hydrate?
The IUPAC name of dipotassium;(5-nitro-2-oxidophenyl) sulfate;hydrate (CID 45052178) is dipotassium;(5-nitro-2-oxidophenyl) sulfate;hydrate.
What is the SMILES notation for dipotassium;(5-nitro-2-oxidophenyl) sulfate;hydrate?
The canonical SMILES for dipotassium;(5-nitro-2-oxidophenyl) sulfate;hydrate is O.O=[N+]([O-])c1ccc([O-])c(OS(=O)(=O)[O-])c1.[K+].[K+].
What is the InChIKey of dipotassium;(5-nitro-2-oxidophenyl) sulfate;hydrate?
The InChIKey is HLDXEHWLUMQPPO-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H5NO7S.2K.H2O/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13;;;/h1-3,8H,(H,11,12,13);;;1H2/q;2*+1;/p-2.
What are the key properties of dipotassium;(5-nitro-2-oxidophenyl) sulfate;hydrate?
dipotassium;(5-nitro-2-oxidophenyl) sulfate;hydrate has a molecular weight of 329.37 g/mol, XLogP of -7.31, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;(5-nitro-2-oxidophenyl) sulfate;hydrate is sourced from PubChem (CID 45052178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).