1-[(E)-4-chlorobut-2-enyl]sulfonyl-2,4-dinitrobenzene

C10H9ClN2O6S — CID 5382603

IUPAC1-[(E)-4-chlorobut-2-enyl]sulfonyl-2,4-dinitrobenzene
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)C/C=C/CCl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H9ClN2O6S/c11-5-1-2-6-20(18,19)10-4-3-8(12(14)15)7-9(10)13(16)17/h1-4,7H,5-6H2/b2-1+
InChIKeyNBQLRNWPLDGTAY-OWOJBTEDSA-N
MW320.71 g/mol
LogP2.07
Rot. Bonds6

About 1-[(E)-4-chlorobut-2-enyl]sulfonyl-2,4-dinitrobenzene

1-[(E)-4-chlorobut-2-enyl]sulfonyl-2,4-dinitrobenzene (PubChem CID 5382603) has the molecular formula C10H9ClN2O6S and a molecular weight of 320.71 g/mol. Its IUPAC name is 1-[(E)-4-chlorobut-2-enyl]sulfonyl-2,4-dinitrobenzene.

Molecular Properties

Compound Name1-[(E)-4-chlorobut-2-enyl]sulfonyl-2,4-dinitrobenzene
PubChem CID5382603
Molecular FormulaC10H9ClN2O6S
Molecular Weight320.71 g/mol
Exact Mass319.99
IUPAC Name1-[(E)-4-chlorobut-2-enyl]sulfonyl-2,4-dinitrobenzene
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)C/C=C/CCl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H9ClN2O6S/c11-5-1-2-6-20(18,19)10-4-3-8(12(14)15)7-9(10)13(16)17/h1-4,7H,5-6H2/b2-1+
InChIKeyNBQLRNWPLDGTAY-OWOJBTEDSA-N
XLogP2.07
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.71
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

2-chloroethyl 2,4-dinitrobenzenesulfonate
CID 4139852
2,4-dinitro-1-(4-nitrophenyl)sulfonylbenzene
CID 611987
(2,4-dinitrophenyl)sulfonylazanide;yttrium
CID 58710597
2,4-dinitrobenzenesulfonohydrazide
CID 12561635
iodo 2,4-dinitrobenzenesulfonate
CID 141193318
2,4-dinitro-1-(trinitromethylsulfonyl)benzene
CID 71443667
2-(2,4-dinitrophenyl)sulfonyl-1-(4-methylpiperazin-1-yl)ethanone
CID 2133711
2,4-dinitro-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 14616990
(2,4-dinitrophenyl)methanesulfonyl chloride
CID 18411991
4-bromo-1-(2-chloroethylsulfonyl)-2-nitrobenzene
CID 43446331
2-(2,4-dinitrophenyl)sulfonylbenzene-1,3-diamine
CID 175087737
2-(2,4-dinitrophenyl)sulfonylnaphthalene
CID 3090496

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-chlorobut-2-enyl]sulfonyl-2,4-dinitrobenzene?
The IUPAC name of 1-[(E)-4-chlorobut-2-enyl]sulfonyl-2,4-dinitrobenzene (CID 5382603) is 1-[(E)-4-chlorobut-2-enyl]sulfonyl-2,4-dinitrobenzene.
What is the SMILES notation for 1-[(E)-4-chlorobut-2-enyl]sulfonyl-2,4-dinitrobenzene?
The canonical SMILES for 1-[(E)-4-chlorobut-2-enyl]sulfonyl-2,4-dinitrobenzene is O=[N+]([O-])c1ccc(S(=O)(=O)C/C=C/CCl)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[(E)-4-chlorobut-2-enyl]sulfonyl-2,4-dinitrobenzene?
The InChIKey is NBQLRNWPLDGTAY-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H9ClN2O6S/c11-5-1-2-6-20(18,19)10-4-3-8(12(14)15)7-9(10)13(16)17/h1-4,7H,5-6H2/b2-1+.
What are the key properties of 1-[(E)-4-chlorobut-2-enyl]sulfonyl-2,4-dinitrobenzene?
1-[(E)-4-chlorobut-2-enyl]sulfonyl-2,4-dinitrobenzene has a molecular weight of 320.71 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-chlorobut-2-enyl]sulfonyl-2,4-dinitrobenzene is sourced from PubChem (CID 5382603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).