4-[[4-(2,4-dinitro-N-nitrosoanilino)phenyl]diazenyl]benzenesulfonate

C18H11N6O8S- — CID 4177896

IUPAC4-[[4-(2,4-dinitro-N-nitrosoanilino)phenyl]diazenyl]benzenesulfonate
SMILESO=NN(c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C18H12N6O8S/c25-21-22(17-10-7-15(23(26)27)11-18(17)24(28)29)14-5-1-12(2-6-14)19-20-13-3-8-16(9-4-13)33(30,31)32/h1-11H,(H,30,31,32)/p-1/b20-19+
InChIKeyGDVSHVJLNRUGJA-FMQUCBEESA-M
MW471.39 g/mol
LogP4.64
Rot. Bonds8

About 4-[[4-(2,4-dinitro-N-nitrosoanilino)phenyl]diazenyl]benzenesulfonate

4-[[4-(2,4-dinitro-N-nitrosoanilino)phenyl]diazenyl]benzenesulfonate (PubChem CID 4177896) has the molecular formula C18H11N6O8S- and a molecular weight of 471.39 g/mol. Its IUPAC name is 4-[[4-(2,4-dinitro-N-nitrosoanilino)phenyl]diazenyl]benzenesulfonate.

Molecular Properties

Compound Name4-[[4-(2,4-dinitro-N-nitrosoanilino)phenyl]diazenyl]benzenesulfonate
PubChem CID4177896
Molecular FormulaC18H11N6O8S-
Molecular Weight471.39 g/mol
Exact Mass471.04
IUPAC Name4-[[4-(2,4-dinitro-N-nitrosoanilino)phenyl]diazenyl]benzenesulfonate
SMILESO=NN(c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C18H12N6O8S/c25-21-22(17-10-7-15(23(26)27)11-18(17)24(28)29)14-5-1-12(2-6-14)19-20-13-3-8-16(9-4-13)33(30,31)32/h1-11H,(H,30,31,32)/p-1/b20-19+
InChIKeyGDVSHVJLNRUGJA-FMQUCBEESA-M
XLogP4.64
TPSA200.87 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.39
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-nitro-4-[3-nitro-4-(N-nitrosoanilino)phenyl]sulfonylphenyl]-N-phenylnitrous amide
CID 54589563
4-[[4-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]benzenesulfonate
CID 4263355
cesium 4-nitrobenzenesulfonate
CID 101283504
4-(2,4-dinitrophenyl)sulfonyl-N,N-dimethylaniline
CID 4661592
silver 3-nitrobenzenesulfonate
CID 139842266
sodium;4-[(4-aminophenyl)diazenyl]benzenesulfonate;5-nitro-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 91666501
2,4-dinitro-1-(4-nitrophenyl)sulfonylbenzene
CID 611987
N-[4-(hydroxymethyl)phenyl]-N-methyl-2,4-dinitrobenzenesulfonamide
CID 121335665
nickel(2+);bis(2,4,6-trinitrobenzenesulfonate)
CID 517494
2,4-dinitro-1-(trinitromethylsulfonyl)benzene
CID 71443667
2-(N-methyl-2,4-dinitroanilino)acetate
CID 7099160
1-(2,4-dinitrophenyl)-4-[4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]phenyl]pyridin-1-ium;bis(4-methylbenzenesulfonate)
CID 140885425

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,4-dinitro-N-nitrosoanilino)phenyl]diazenyl]benzenesulfonate?
The IUPAC name of 4-[[4-(2,4-dinitro-N-nitrosoanilino)phenyl]diazenyl]benzenesulfonate (CID 4177896) is 4-[[4-(2,4-dinitro-N-nitrosoanilino)phenyl]diazenyl]benzenesulfonate.
What is the SMILES notation for 4-[[4-(2,4-dinitro-N-nitrosoanilino)phenyl]diazenyl]benzenesulfonate?
The canonical SMILES for 4-[[4-(2,4-dinitro-N-nitrosoanilino)phenyl]diazenyl]benzenesulfonate is O=NN(c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 4-[[4-(2,4-dinitro-N-nitrosoanilino)phenyl]diazenyl]benzenesulfonate?
The InChIKey is GDVSHVJLNRUGJA-FMQUCBEESA-M. The full InChI is InChI=1S/C18H12N6O8S/c25-21-22(17-10-7-15(23(26)27)11-18(17)24(28)29)14-5-1-12(2-6-14)19-20-13-3-8-16(9-4-13)33(30,31)32/h1-11H,(H,30,31,32)/p-1/b20-19+.
What are the key properties of 4-[[4-(2,4-dinitro-N-nitrosoanilino)phenyl]diazenyl]benzenesulfonate?
4-[[4-(2,4-dinitro-N-nitrosoanilino)phenyl]diazenyl]benzenesulfonate has a molecular weight of 471.39 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,4-dinitro-N-nitrosoanilino)phenyl]diazenyl]benzenesulfonate is sourced from PubChem (CID 4177896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).