1-[(E)-1-(benzenesulfonyl)-2-ethoxyethenyl]sulfonyl-4-nitrobenzene

C16H15NO7S2 — CID 88656944

IUPAC1-[(E)-1-(benzenesulfonyl)-2-ethoxyethenyl]sulfonyl-4-nitrobenzene
SMILESCCO/C=C(\S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15NO7S2/c1-2-24-12-16(25(20,21)14-6-4-3-5-7-14)26(22,23)15-10-8-13(9-11-15)17(18)19/h3-12H,2H2,1H3/b16-12+
InChIKeyDCGDQLFWOGJLNV-FOWTUZBSSA-N
MW397.43 g/mol
LogP2.68
Rot. Bonds7

About 1-[(E)-1-(benzenesulfonyl)-2-ethoxyethenyl]sulfonyl-4-nitrobenzene

1-[(E)-1-(benzenesulfonyl)-2-ethoxyethenyl]sulfonyl-4-nitrobenzene (PubChem CID 88656944) has the molecular formula C16H15NO7S2 and a molecular weight of 397.43 g/mol. Its IUPAC name is 1-[(E)-1-(benzenesulfonyl)-2-ethoxyethenyl]sulfonyl-4-nitrobenzene.

Molecular Properties

Compound Name1-[(E)-1-(benzenesulfonyl)-2-ethoxyethenyl]sulfonyl-4-nitrobenzene
PubChem CID88656944
Molecular FormulaC16H15NO7S2
Molecular Weight397.43 g/mol
Exact Mass397.03
IUPAC Name1-[(E)-1-(benzenesulfonyl)-2-ethoxyethenyl]sulfonyl-4-nitrobenzene
SMILESCCO/C=C(\S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15NO7S2/c1-2-24-12-16(25(20,21)14-6-4-3-5-7-14)26(22,23)15-10-8-13(9-11-15)17(18)19/h3-12H,2H2,1H3/b16-12+
InChIKeyDCGDQLFWOGJLNV-FOWTUZBSSA-N
XLogP2.68
TPSA120.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-1-(benzenesulfonyl)-2-ethoxyethenyl]sulfonyl-3-methoxybenzene
CID 88658723
ethyl 2-(benzenesulfonyl)-2-(4-nitrophenyl)acetate
CID 11057204
[(E)-1-chloro-2-ethoxyethenyl]-tetrafluoro-(4-nitrophenyl)-λ6-sulfane
CID 90100348
1-[(2S,3Z,5E)-6-(benzenesulfonyl)-2-methoxyhexa-3,5-dien-3-yl]sulfonyl-4-nitrobenzene
CID 26183351
2-[(Z)-2-(benzenesulfonyl)-3-ethoxy-1-phenylprop-2-enylidene]propanedinitrile
CID 15365470
2-(benzenesulfonyl)-1-(4-nitrophenyl)butan-1-one
CID 10854095
ethyl (Z)-3-(4-nitrophenyl)sulfonylprop-2-enoate
CID 15327324
2-methylpropyl (Z)-2-(4-nitrophenyl)sulfonyl-3-phenylprop-2-enoate
CID 101116015
nitrobenzene;sulfamide
CID 19382092
2-(benzenesulfonyl)-1-(4-nitrophenyl)prop-2-en-1-ol
CID 10892528
acetic acid;benzene;nitrobenzene;propane
CID 91358448
ethyl 2-(N-(4-nitrophenyl)sulfonylanilino)acetate
CID 100524720

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-(benzenesulfonyl)-2-ethoxyethenyl]sulfonyl-4-nitrobenzene?
The IUPAC name of 1-[(E)-1-(benzenesulfonyl)-2-ethoxyethenyl]sulfonyl-4-nitrobenzene (CID 88656944) is 1-[(E)-1-(benzenesulfonyl)-2-ethoxyethenyl]sulfonyl-4-nitrobenzene.
What is the SMILES notation for 1-[(E)-1-(benzenesulfonyl)-2-ethoxyethenyl]sulfonyl-4-nitrobenzene?
The canonical SMILES for 1-[(E)-1-(benzenesulfonyl)-2-ethoxyethenyl]sulfonyl-4-nitrobenzene is CCO/C=C(\S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(E)-1-(benzenesulfonyl)-2-ethoxyethenyl]sulfonyl-4-nitrobenzene?
The InChIKey is DCGDQLFWOGJLNV-FOWTUZBSSA-N. The full InChI is InChI=1S/C16H15NO7S2/c1-2-24-12-16(25(20,21)14-6-4-3-5-7-14)26(22,23)15-10-8-13(9-11-15)17(18)19/h3-12H,2H2,1H3/b16-12+.
What are the key properties of 1-[(E)-1-(benzenesulfonyl)-2-ethoxyethenyl]sulfonyl-4-nitrobenzene?
1-[(E)-1-(benzenesulfonyl)-2-ethoxyethenyl]sulfonyl-4-nitrobenzene has a molecular weight of 397.43 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-(benzenesulfonyl)-2-ethoxyethenyl]sulfonyl-4-nitrobenzene is sourced from PubChem (CID 88656944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).