(4-hydroxy-3,5-dinitrophenyl)-oxo-(trimethyl-λ4-sulfanyl)oxyazanium

C9H12N3O7S+ — CID 137286432

IUPAC(4-hydroxy-3,5-dinitrophenyl)-oxo-(trimethyl-λ4-sulfanyl)oxyazanium
SMILESCS(C)(C)O[N+](=O)c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H11N3O7S/c1-20(2,3)19-12(18)6-4-7(10(14)15)9(13)8(5-6)11(16)17/h4-5H,1-3H3/p+1
InChIKeyCFEXHIOCWFUCKS-UHFFFAOYSA-O
MW306.28 g/mol
LogP2.16
Rot. Bonds5

About (4-hydroxy-3,5-dinitrophenyl)-oxo-(trimethyl-λ4-sulfanyl)oxyazanium

(4-hydroxy-3,5-dinitrophenyl)-oxo-(trimethyl-λ4-sulfanyl)oxyazanium (PubChem CID 137286432) has the molecular formula C9H12N3O7S+ and a molecular weight of 306.28 g/mol. Its IUPAC name is (4-hydroxy-3,5-dinitrophenyl)-oxo-(trimethyl-λ4-sulfanyl)oxyazanium.

Molecular Properties

Compound Name(4-hydroxy-3,5-dinitrophenyl)-oxo-(trimethyl-λ4-sulfanyl)oxyazanium
PubChem CID137286432
Molecular FormulaC9H12N3O7S+
Molecular Weight306.28 g/mol
Exact Mass306.04
IUPAC Name(4-hydroxy-3,5-dinitrophenyl)-oxo-(trimethyl-λ4-sulfanyl)oxyazanium
SMILESCS(C)(C)O[N+](=O)c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H11N3O7S/c1-20(2,3)19-12(18)6-4-7(10(14)15)9(13)8(5-6)11(16)17/h4-5H,1-3H3/p+1
InChIKeyCFEXHIOCWFUCKS-UHFFFAOYSA-O
XLogP2.16
TPSA135.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 52.16
H-Bond Donors ≤ 51
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'}

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Related Compounds

cobalt;2,4,6-trinitrophenol
CID 88826081
thorium;2,4,6-trinitrophenol
CID 88723018
manganese;bis(2,4,6-trinitrophenol)
CID 131879151
titanium;tetrakis(2,4,6-trinitrophenol)
CID 175054734
titanium;2,4,6-trinitrophenol
CID 175328132
CID 87277719
CID 87277719
alumane;2,4,6-trinitrophenol;hydrate
CID 173341136
barium(2+);hydride;2,4,6-trinitrophenol
CID 173341172
bis[[(2-hydroxy-3,5-dinitrophenyl)-oxoazaniumyl]oxy]bismuthanyloxy-(4-hydroxy-3,5-dinitrophenyl)-oxoazanium
CID 137234587
2-hydroxy-N,N-dimethyl-3,5-dinitrobenzamide
CID 3428904
2-hydroxy-3,5-dinitrobenzoic acid
CID 11873
4-(methylamino)-2,6-dinitrophenol
CID 5483985

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-3,5-dinitrophenyl)-oxo-(trimethyl-λ4-sulfanyl)oxyazanium?
The IUPAC name of (4-hydroxy-3,5-dinitrophenyl)-oxo-(trimethyl-λ4-sulfanyl)oxyazanium (CID 137286432) is (4-hydroxy-3,5-dinitrophenyl)-oxo-(trimethyl-λ4-sulfanyl)oxyazanium.
What is the SMILES notation for (4-hydroxy-3,5-dinitrophenyl)-oxo-(trimethyl-λ4-sulfanyl)oxyazanium?
The canonical SMILES for (4-hydroxy-3,5-dinitrophenyl)-oxo-(trimethyl-λ4-sulfanyl)oxyazanium is CS(C)(C)O[N+](=O)c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of (4-hydroxy-3,5-dinitrophenyl)-oxo-(trimethyl-λ4-sulfanyl)oxyazanium?
The InChIKey is CFEXHIOCWFUCKS-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H11N3O7S/c1-20(2,3)19-12(18)6-4-7(10(14)15)9(13)8(5-6)11(16)17/h4-5H,1-3H3/p+1.
What are the key properties of (4-hydroxy-3,5-dinitrophenyl)-oxo-(trimethyl-λ4-sulfanyl)oxyazanium?
(4-hydroxy-3,5-dinitrophenyl)-oxo-(trimethyl-λ4-sulfanyl)oxyazanium has a molecular weight of 306.28 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3,5-dinitrophenyl)-oxo-(trimethyl-λ4-sulfanyl)oxyazanium is sourced from PubChem (CID 137286432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).