triethyloxidanium;2,4,6-trinitrobenzenesulfonate

C12H17N3O10S — CID 159047558

IUPACtriethyloxidanium;2,4,6-trinitrobenzenesulfonate
SMILESCC[O+](CC)CC.O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C6H3N3O9S.C6H15O/c10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15;1-4-7(5-2)6-3/h1-2H,(H,16,17,18);4-6H2,1-3H3/q;+1/p-1
InChIKeyJWVPDNRLZNICOG-UHFFFAOYSA-M
MW395.35 g/mol
LogP1.91
Rot. Bonds7

About triethyloxidanium;2,4,6-trinitrobenzenesulfonate

triethyloxidanium;2,4,6-trinitrobenzenesulfonate (PubChem CID 159047558) has the molecular formula C12H17N3O10S and a molecular weight of 395.35 g/mol. Its IUPAC name is triethyloxidanium;2,4,6-trinitrobenzenesulfonate.

Molecular Properties

Compound Nametriethyloxidanium;2,4,6-trinitrobenzenesulfonate
PubChem CID159047558
Molecular FormulaC12H17N3O10S
Molecular Weight395.35 g/mol
Exact Mass395.06
IUPAC Nametriethyloxidanium;2,4,6-trinitrobenzenesulfonate
SMILESCC[O+](CC)CC.O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C6H3N3O9S.C6H15O/c10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15;1-4-7(5-2)6-3/h1-2H,(H,16,17,18);4-6H2,1-3H3/q;+1/p-1
InChIKeyJWVPDNRLZNICOG-UHFFFAOYSA-M
XLogP1.91
TPSA189.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.35
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'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

nickel(2+);bis(2,4,6-trinitrobenzenesulfonate)
CID 517494
1-dimethylsulfoniopentan-2-yl(dimethyl)sulfanium;2,4,6-trinitrobenzenesulfonate
CID 54612016
2-[[dimethyl(methylsulfanyl)-λ4-sulfanyl]oxy-oxoazaniumyl]-4,6-dinitrobenzenesulfonate
CID 134881829
2-[(1-methyldithian-1-yl)oxy-oxoazaniumyl]-4,6-dinitrobenzenesulfonate
CID 134882139
2-(2-chloroethyl)-2-(3-chloropropyl)-1,2-oxazolidin-2-ium;2,4,6-trinitrobenzenesulfonate
CID 24839868
2-methyl-1,3,5-trinitrobenzene
CID 87172748
calcium bis(2,4,6-trinitrophenolate)
CID 517024
strontium bis(2,4,6-trinitrophenolate)
CID 90471623
2-amino-4,6-dinitrobenzenesulfonic acid
CID 130181246
zinc;bis(2,4,6-trinitrophenolate);nonahydrate
CID 139060204
iron(3+);tris(2,4,6-trinitrophenolate);hydrate
CID 173341190
sodium 2-methyl-3,5-dinitrobenzenesulfonic acid
CID 54602379

Frequently Asked Questions

What is the IUPAC name of triethyloxidanium;2,4,6-trinitrobenzenesulfonate?
The IUPAC name of triethyloxidanium;2,4,6-trinitrobenzenesulfonate (CID 159047558) is triethyloxidanium;2,4,6-trinitrobenzenesulfonate.
What is the SMILES notation for triethyloxidanium;2,4,6-trinitrobenzenesulfonate?
The canonical SMILES for triethyloxidanium;2,4,6-trinitrobenzenesulfonate is CC[O+](CC)CC.O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of triethyloxidanium;2,4,6-trinitrobenzenesulfonate?
The InChIKey is JWVPDNRLZNICOG-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H3N3O9S.C6H15O/c10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15;1-4-7(5-2)6-3/h1-2H,(H,16,17,18);4-6H2,1-3H3/q;+1/p-1.
What are the key properties of triethyloxidanium;2,4,6-trinitrobenzenesulfonate?
triethyloxidanium;2,4,6-trinitrobenzenesulfonate has a molecular weight of 395.35 g/mol, XLogP of 1.91, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for triethyloxidanium;2,4,6-trinitrobenzenesulfonate is sourced from PubChem (CID 159047558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).