1-[(E)-diazomethyl]sulfonyl-4-nitrobenzene

C7H5N3O4S — CID 59403771

IUPAC1-[(E)-diazomethyl]sulfonyl-4-nitrobenzene
SMILES[N-]=[N+]=CS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H5N3O4S/c8-9-5-15(13,14)7-3-1-6(2-4-7)10(11)12/h1-5H
InChIKeyDCTOITYDTJQCIJ-UHFFFAOYSA-N
MW227.20 g/mol
LogP0.63
Rot. Bonds3

About 1-[(E)-diazomethyl]sulfonyl-4-nitrobenzene

1-[(E)-diazomethyl]sulfonyl-4-nitrobenzene (PubChem CID 59403771) has the molecular formula C7H5N3O4S and a molecular weight of 227.20 g/mol. Its IUPAC name is 1-[(E)-diazomethyl]sulfonyl-4-nitrobenzene.

Molecular Properties

Compound Name1-[(E)-diazomethyl]sulfonyl-4-nitrobenzene
PubChem CID59403771
Molecular FormulaC7H5N3O4S
Molecular Weight227.20 g/mol
Exact Mass227.00
IUPAC Name1-[(E)-diazomethyl]sulfonyl-4-nitrobenzene
SMILES[N-]=[N+]=CS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H5N3O4S/c8-9-5-15(13,14)7-3-1-6(2-4-7)10(11)12/h1-5H
InChIKeyDCTOITYDTJQCIJ-UHFFFAOYSA-N
XLogP0.63
TPSA113.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.20
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)sulfonylchloranium
CID 23587686
4-nitrobenzenesulfonic acid
CID 160847002
cesium 4-nitrobenzenesulfonate
CID 101283504
1-(3-azidopropylsulfonyl)-4-nitrobenzene
CID 59154680
1-fluoro-4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene
CID 9036054
N-[(2S)-4-diazo-3-oxobutan-2-yl]-N-methyl-4-nitrobenzenesulfonamide
CID 92508867
5-(4-nitrophenyl)sulfonylpentan-1-ol
CID 54361734
trimethyl-(4-nitrophenyl)sulfonylphosphanium
CID 155358476
CID 87359197
CID 87359197
1-(disulfanylsulfonyl)-4-nitrobenzene
CID 175845674
1-nitro-4-propan-2-ylsulfonylbenzene
CID 4228077
1-[(E)-2-(4-nitrophenyl)sulfonylethenyl]-4-(trifluoromethyl)benzene
CID 9036037

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-diazomethyl]sulfonyl-4-nitrobenzene?
The IUPAC name of 1-[(E)-diazomethyl]sulfonyl-4-nitrobenzene (CID 59403771) is 1-[(E)-diazomethyl]sulfonyl-4-nitrobenzene.
What is the SMILES notation for 1-[(E)-diazomethyl]sulfonyl-4-nitrobenzene?
The canonical SMILES for 1-[(E)-diazomethyl]sulfonyl-4-nitrobenzene is [N-]=[N+]=CS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(E)-diazomethyl]sulfonyl-4-nitrobenzene?
The InChIKey is DCTOITYDTJQCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O4S/c8-9-5-15(13,14)7-3-1-6(2-4-7)10(11)12/h1-5H.
What are the key properties of 1-[(E)-diazomethyl]sulfonyl-4-nitrobenzene?
1-[(E)-diazomethyl]sulfonyl-4-nitrobenzene has a molecular weight of 227.20 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-diazomethyl]sulfonyl-4-nitrobenzene is sourced from PubChem (CID 59403771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).