[2,5-bis(2-cyano-3-oxo-3-phenylprop-1-enyl)-4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate

C38H14F10N2O8S2 — CID 123450138

IUPAC[2,5-bis(2-cyano-3-oxo-3-phenylprop-1-enyl)-4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate
SMILESN#CC(=Cc1cc(OS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(C=C(C#N)C(=O)c2ccccc2)cc1OS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)c1ccccc1
InChIInChI=1S/C38H14F10N2O8S2/c39-25-27(41)31(45)37(32(46)28(25)42)59(53,54)57-23-14-20(12-22(16-50)36(52)18-9-5-2-6-10-18)24(13-19(23)11-21(15-49)35(51)17-7-3-1-4-8-17)58-60(55,56)38-33(47)29(43)26(40)30(44)34(38)48/h1-14H
InChIKeyVJITZRLCZDREDL-UHFFFAOYSA-N
MW880.65 g/mol
LogP8.19
Rot. Bonds12

About [2,5-bis(2-cyano-3-oxo-3-phenylprop-1-enyl)-4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate

[2,5-bis(2-cyano-3-oxo-3-phenylprop-1-enyl)-4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate (PubChem CID 123450138) has the molecular formula C38H14F10N2O8S2 and a molecular weight of 880.65 g/mol. Its IUPAC name is [2,5-bis(2-cyano-3-oxo-3-phenylprop-1-enyl)-4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate.

Molecular Properties

Compound Name[2,5-bis(2-cyano-3-oxo-3-phenylprop-1-enyl)-4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate
PubChem CID123450138
Molecular FormulaC38H14F10N2O8S2
Molecular Weight880.65 g/mol
Exact Mass880.00
IUPAC Name[2,5-bis(2-cyano-3-oxo-3-phenylprop-1-enyl)-4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate
SMILESN#CC(=Cc1cc(OS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(C=C(C#N)C(=O)c2ccccc2)cc1OS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)c1ccccc1
InChIInChI=1S/C38H14F10N2O8S2/c39-25-27(41)31(45)37(32(46)28(25)42)59(53,54)57-23-14-20(12-22(16-50)36(52)18-9-5-2-6-10-18)24(13-19(23)11-21(15-49)35(51)17-7-3-1-4-8-17)58-60(55,56)38-33(47)29(43)26(40)30(44)34(38)48/h1-14H
InChIKeyVJITZRLCZDREDL-UHFFFAOYSA-N
XLogP8.19
TPSA168.46 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.65
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

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(E)-2-benzoyl-3-(2-methylphenyl)prop-2-enenitrile
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2-benzoyl-3-(2,6-dichlorophenyl)prop-2-enenitrile
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(E)-2-benzoyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
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(Z)-3-amino-2-benzoylprop-2-enenitrile
CID 163298750
(Z)-2-benzoyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 21142147
(E)-2-benzoyl-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 110191204
2-benzoyl-3-[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 3951064
3-(4-aminophenyl)-2-benzoylprop-2-enenitrile
CID 58543575
4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]benzonitrile
CID 5388647
(E)-2-benzoyl-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enenitrile
CID 21381872

Frequently Asked Questions

What is the IUPAC name of [2,5-bis(2-cyano-3-oxo-3-phenylprop-1-enyl)-4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate?
The IUPAC name of [2,5-bis(2-cyano-3-oxo-3-phenylprop-1-enyl)-4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate (CID 123450138) is [2,5-bis(2-cyano-3-oxo-3-phenylprop-1-enyl)-4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate.
What is the SMILES notation for [2,5-bis(2-cyano-3-oxo-3-phenylprop-1-enyl)-4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate?
The canonical SMILES for [2,5-bis(2-cyano-3-oxo-3-phenylprop-1-enyl)-4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate is N#CC(=Cc1cc(OS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(C=C(C#N)C(=O)c2ccccc2)cc1OS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)c1ccccc1.
What is the InChIKey of [2,5-bis(2-cyano-3-oxo-3-phenylprop-1-enyl)-4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate?
The InChIKey is VJITZRLCZDREDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H14F10N2O8S2/c39-25-27(41)31(45)37(32(46)28(25)42)59(53,54)57-23-14-20(12-22(16-50)36(52)18-9-5-2-6-10-18)24(13-19(23)11-21(15-49)35(51)17-7-3-1-4-8-17)58-60(55,56)38-33(47)29(43)26(40)30(44)34(38)48/h1-14H.
What are the key properties of [2,5-bis(2-cyano-3-oxo-3-phenylprop-1-enyl)-4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate?
[2,5-bis(2-cyano-3-oxo-3-phenylprop-1-enyl)-4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate has a molecular weight of 880.65 g/mol, XLogP of 8.19, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-bis(2-cyano-3-oxo-3-phenylprop-1-enyl)-4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate is sourced from PubChem (CID 123450138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).