2-[[dimethyl(methylsulfanyl)-λ4-sulfanyl]oxy-oxoazaniumyl]-4,6-dinitrobenzenesulfonate

C9H11N3O9S3 — CID 134881829

IUPAC2-[[dimethyl(methylsulfanyl)-λ4-sulfanyl]oxy-oxoazaniumyl]-4,6-dinitrobenzenesulfonate
SMILESCSS(C)(C)O[N+](=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1S(=O)(=O)[O-]
InChIInChI=1S/C9H11N3O9S3/c1-22-23(2,3)21-12(17)8-5-6(10(13)14)4-7(11(15)16)9(8)24(18,19)20/h4-5H,1-3H3
InChIKeyRKZUJEYVTICQST-UHFFFAOYSA-N
MW401.40 g/mol
LogP2.01
Rot. Bonds7

About 2-[[dimethyl(methylsulfanyl)-λ4-sulfanyl]oxy-oxoazaniumyl]-4,6-dinitrobenzenesulfonate

2-[[dimethyl(methylsulfanyl)-λ4-sulfanyl]oxy-oxoazaniumyl]-4,6-dinitrobenzenesulfonate (PubChem CID 134881829) has the molecular formula C9H11N3O9S3 and a molecular weight of 401.40 g/mol. Its IUPAC name is 2-[[dimethyl(methylsulfanyl)-λ4-sulfanyl]oxy-oxoazaniumyl]-4,6-dinitrobenzenesulfonate.

Molecular Properties

Compound Name2-[[dimethyl(methylsulfanyl)-λ4-sulfanyl]oxy-oxoazaniumyl]-4,6-dinitrobenzenesulfonate
PubChem CID134881829
Molecular FormulaC9H11N3O9S3
Molecular Weight401.40 g/mol
Exact Mass400.97
IUPAC Name2-[[dimethyl(methylsulfanyl)-λ4-sulfanyl]oxy-oxoazaniumyl]-4,6-dinitrobenzenesulfonate
SMILESCSS(C)(C)O[N+](=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1S(=O)(=O)[O-]
InChIInChI=1S/C9H11N3O9S3/c1-22-23(2,3)21-12(17)8-5-6(10(13)14)4-7(11(15)16)9(8)24(18,19)20/h4-5H,1-3H3
InChIKeyRKZUJEYVTICQST-UHFFFAOYSA-N
XLogP2.01
TPSA172.79 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', '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'}

Analyze 2-[[dimethyl(methylsulfanyl)-λ4-sulfanyl]oxy-oxoazaniumyl]-4,6-dinitrobenzenesulfonate with MolForge

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Related Compounds

nickel(2+);bis(2,4,6-trinitrobenzenesulfonate)
CID 517494
triethyloxidanium;2,4,6-trinitrobenzenesulfonate
CID 159047558
2-[(1-methyldithian-1-yl)oxy-oxoazaniumyl]-4,6-dinitrobenzenesulfonate
CID 134882139
1-dimethylsulfoniopentan-2-yl(dimethyl)sulfanium;2,4,6-trinitrobenzenesulfonate
CID 54612016
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
(4-hydroxy-3,5-dinitrophenyl)-oxo-(trimethyl-λ4-sulfanyl)oxyazanium
CID 137286432
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 2-[[dimethyl(methylsulfanyl)-λ4-sulfanyl]oxy-oxoazaniumyl]-4,6-dinitrobenzenesulfonate?
The IUPAC name of 2-[[dimethyl(methylsulfanyl)-λ4-sulfanyl]oxy-oxoazaniumyl]-4,6-dinitrobenzenesulfonate (CID 134881829) is 2-[[dimethyl(methylsulfanyl)-λ4-sulfanyl]oxy-oxoazaniumyl]-4,6-dinitrobenzenesulfonate.
What is the SMILES notation for 2-[[dimethyl(methylsulfanyl)-λ4-sulfanyl]oxy-oxoazaniumyl]-4,6-dinitrobenzenesulfonate?
The canonical SMILES for 2-[[dimethyl(methylsulfanyl)-λ4-sulfanyl]oxy-oxoazaniumyl]-4,6-dinitrobenzenesulfonate is CSS(C)(C)O[N+](=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1S(=O)(=O)[O-].
What is the InChIKey of 2-[[dimethyl(methylsulfanyl)-λ4-sulfanyl]oxy-oxoazaniumyl]-4,6-dinitrobenzenesulfonate?
The InChIKey is RKZUJEYVTICQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O9S3/c1-22-23(2,3)21-12(17)8-5-6(10(13)14)4-7(11(15)16)9(8)24(18,19)20/h4-5H,1-3H3.
What are the key properties of 2-[[dimethyl(methylsulfanyl)-λ4-sulfanyl]oxy-oxoazaniumyl]-4,6-dinitrobenzenesulfonate?
2-[[dimethyl(methylsulfanyl)-λ4-sulfanyl]oxy-oxoazaniumyl]-4,6-dinitrobenzenesulfonate has a molecular weight of 401.40 g/mol, XLogP of 2.01, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[dimethyl(methylsulfanyl)-λ4-sulfanyl]oxy-oxoazaniumyl]-4,6-dinitrobenzenesulfonate is sourced from PubChem (CID 134881829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).