1-[(E)-2-(4-nitrophenyl)sulfonylethenyl]-4-(trifluoromethyl)benzene

C15H10F3NO4S — CID 9036037

IUPAC1-[(E)-2-(4-nitrophenyl)sulfonylethenyl]-4-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)/C=C/c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C15H10F3NO4S/c16-15(17,18)12-3-1-11(2-4-12)9-10-24(22,23)14-7-5-13(6-8-14)19(20)21/h1-10H/b10-9+
InChIKeyINUQCKJRKVMENU-MDZDMXLPSA-N
MW357.31 g/mol
LogP4.06
Rot. Bonds4

About 1-[(E)-2-(4-nitrophenyl)sulfonylethenyl]-4-(trifluoromethyl)benzene

1-[(E)-2-(4-nitrophenyl)sulfonylethenyl]-4-(trifluoromethyl)benzene (PubChem CID 9036037) has the molecular formula C15H10F3NO4S and a molecular weight of 357.31 g/mol. Its IUPAC name is 1-[(E)-2-(4-nitrophenyl)sulfonylethenyl]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[(E)-2-(4-nitrophenyl)sulfonylethenyl]-4-(trifluoromethyl)benzene
PubChem CID9036037
Molecular FormulaC15H10F3NO4S
Molecular Weight357.31 g/mol
Exact Mass357.03
IUPAC Name1-[(E)-2-(4-nitrophenyl)sulfonylethenyl]-4-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)/C=C/c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C15H10F3NO4S/c16-15(17,18)12-3-1-11(2-4-12)9-10-24(22,23)14-7-5-13(6-8-14)19(20)21/h1-10H/b10-9+
InChIKeyINUQCKJRKVMENU-MDZDMXLPSA-N
XLogP4.06
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.31
LogP ≤ 54.06
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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Related Compounds

1-fluoro-4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene
CID 9036054
1-nitro-4-(trifluoromethyl)benzene;sulfuryl dichloride
CID 174710355
(E)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6254493
2-[(E)-2-(4-nitrophenyl)sulfonylethenyl]naphthalene
CID 9036194
1-nitro-4-[2-[2-(4-nitrophenyl)ethenylsulfonylmethylsulfonyl]ethenyl]benzene
CID 72826289
4-nitroaniline;4-(trifluoromethyl)aniline
CID 175448311
4-nitro-N-[(E,1R)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]benzenesulfonamide
CID 102462303
3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 3322189
1-(difluoromethoxy)-2-ethoxy-4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene
CID 9036294
1-(trifluoromethyl)-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzene
CID 11758889
1,2,3,4,5-pentafluoro-6-[2-(4-nitrophenyl)ethenyl]benzene
CID 73129158
1-nitro-4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]benzene
CID 6177872

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(4-nitrophenyl)sulfonylethenyl]-4-(trifluoromethyl)benzene?
The IUPAC name of 1-[(E)-2-(4-nitrophenyl)sulfonylethenyl]-4-(trifluoromethyl)benzene (CID 9036037) is 1-[(E)-2-(4-nitrophenyl)sulfonylethenyl]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[(E)-2-(4-nitrophenyl)sulfonylethenyl]-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-[(E)-2-(4-nitrophenyl)sulfonylethenyl]-4-(trifluoromethyl)benzene is O=[N+]([O-])c1ccc(S(=O)(=O)/C=C/c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-[(E)-2-(4-nitrophenyl)sulfonylethenyl]-4-(trifluoromethyl)benzene?
The InChIKey is INUQCKJRKVMENU-MDZDMXLPSA-N. The full InChI is InChI=1S/C15H10F3NO4S/c16-15(17,18)12-3-1-11(2-4-12)9-10-24(22,23)14-7-5-13(6-8-14)19(20)21/h1-10H/b10-9+.
What are the key properties of 1-[(E)-2-(4-nitrophenyl)sulfonylethenyl]-4-(trifluoromethyl)benzene?
1-[(E)-2-(4-nitrophenyl)sulfonylethenyl]-4-(trifluoromethyl)benzene has a molecular weight of 357.31 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(4-nitrophenyl)sulfonylethenyl]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 9036037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).