1-chloro-4-[(E)-2-nitroethenyl]sulfonylbenzene

C8H6ClNO4S — CID 13012728

IUPAC1-chloro-4-[(E)-2-nitroethenyl]sulfonylbenzene
SMILESO=[N+]([O-])/C=C/S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C8H6ClNO4S/c9-7-1-3-8(4-2-7)15(13,14)6-5-10(11)12/h1-6H/b6-5+
InChIKeyKCAWYDVOAFKJLS-AATRIKPKSA-N
MW247.66 g/mol
LogP1.86
Rot. Bonds3

About 1-chloro-4-[(E)-2-nitroethenyl]sulfonylbenzene

1-chloro-4-[(E)-2-nitroethenyl]sulfonylbenzene (PubChem CID 13012728) has the molecular formula C8H6ClNO4S and a molecular weight of 247.66 g/mol. Its IUPAC name is 1-chloro-4-[(E)-2-nitroethenyl]sulfonylbenzene.

Molecular Properties

Compound Name1-chloro-4-[(E)-2-nitroethenyl]sulfonylbenzene
PubChem CID13012728
Molecular FormulaC8H6ClNO4S
Molecular Weight247.66 g/mol
Exact Mass246.97
IUPAC Name1-chloro-4-[(E)-2-nitroethenyl]sulfonylbenzene
SMILESO=[N+]([O-])/C=C/S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C8H6ClNO4S/c9-7-1-3-8(4-2-7)15(13,14)6-5-10(11)12/h1-6H/b6-5+
InChIKeyKCAWYDVOAFKJLS-AATRIKPKSA-N
XLogP1.86
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.66
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(E)-2-nitroethenyl]sulfonylbenzene?
The IUPAC name of 1-chloro-4-[(E)-2-nitroethenyl]sulfonylbenzene (CID 13012728) is 1-chloro-4-[(E)-2-nitroethenyl]sulfonylbenzene.
What is the SMILES notation for 1-chloro-4-[(E)-2-nitroethenyl]sulfonylbenzene?
The canonical SMILES for 1-chloro-4-[(E)-2-nitroethenyl]sulfonylbenzene is O=[N+]([O-])/C=C/S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-[(E)-2-nitroethenyl]sulfonylbenzene?
The InChIKey is KCAWYDVOAFKJLS-AATRIKPKSA-N. The full InChI is InChI=1S/C8H6ClNO4S/c9-7-1-3-8(4-2-7)15(13,14)6-5-10(11)12/h1-6H/b6-5+.
What are the key properties of 1-chloro-4-[(E)-2-nitroethenyl]sulfonylbenzene?
1-chloro-4-[(E)-2-nitroethenyl]sulfonylbenzene has a molecular weight of 247.66 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(E)-2-nitroethenyl]sulfonylbenzene is sourced from PubChem (CID 13012728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).