[(Z)-1-(4-chlorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-2-yl] 4-methylbenzenesulfonate

C17H12ClF3O4S — CID 10668977

IUPAC[(Z)-1-(4-chlorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O/C(=C\c2ccc(Cl)cc2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C17H12ClF3O4S/c1-11-2-8-14(9-3-11)26(23,24)25-15(16(22)17(19,20)21)10-12-4-6-13(18)7-5-12/h2-10H,1H3/b15-10-
InChIKeyWKIJJIRJURSRRE-GDNBJRDFSA-N
MW404.79 g/mol
LogP4.53
Rot. Bonds5

About [(Z)-1-(4-chlorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-2-yl] 4-methylbenzenesulfonate

[(Z)-1-(4-chlorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-2-yl] 4-methylbenzenesulfonate (PubChem CID 10668977) has the molecular formula C17H12ClF3O4S and a molecular weight of 404.79 g/mol. Its IUPAC name is [(Z)-1-(4-chlorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(Z)-1-(4-chlorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-2-yl] 4-methylbenzenesulfonate
PubChem CID10668977
Molecular FormulaC17H12ClF3O4S
Molecular Weight404.79 g/mol
Exact Mass404.01
IUPAC Name[(Z)-1-(4-chlorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O/C(=C\c2ccc(Cl)cc2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C17H12ClF3O4S/c1-11-2-8-14(9-3-11)26(23,24)25-15(16(22)17(19,20)21)10-12-4-6-13(18)7-5-12/h2-10H,1H3/b15-10-
InChIKeyWKIJJIRJURSRRE-GDNBJRDFSA-N
XLogP4.53
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.79
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(Z)-1-(4-chlorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-2-yl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

(E)-4-(4-chlorophenyl)-1,1,1-trifluoro-3-(4-methylphenyl)sulfonylbut-3-en-2-one
CID 59052238
(E)-4-(3-chlorophenyl)-1,1,1-trifluoro-3-(4-methylphenyl)sulfonylbut-3-en-2-one
CID 59052374
[(Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-2-yl] 4-methylbenzenesulfonate
CID 10571175
[(3Z,5E)-1,1,1-trifluoro-2-oxo-6-phenylhexa-3,5-dien-3-yl] 4-methylbenzenesulfonate
CID 10644433
[(3Z,5E)-1,1-difluoro-2-oxo-6-phenylhexa-3,5-dien-3-yl] 4-methylbenzenesulfonate
CID 10981733
[(Z)-1-(4-chlorophenyl)-4,4-difluoro-3-oxobut-1-en-2-yl] 4-methylbenzenesulfonate
CID 11784014
[(Z)-4,4-difluoro-3-oxo-1-phenylbut-1-en-2-yl] 4-methylbenzenesulfonate
CID 15261507
[(Z)-4,4-difluoro-1-(4-methylphenyl)-3-oxobut-1-en-2-yl] 4-methylbenzenesulfonate
CID 15261509
[(3Z,5E)-1,1-difluoro-2-oxohepta-3,5-dien-3-yl] 4-methylbenzenesulfonate
CID 15261518
[(Z)-1,1,1-trifluoro-2-oxohept-3-en-3-yl] 4-methylbenzenesulfonate
CID 10520842
[(E)-4-(4-chlorophenyl)-2-oxobut-3-enyl] 4-methylbenzenesulfonate
CID 46938768

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-(4-chlorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(Z)-1-(4-chlorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-2-yl] 4-methylbenzenesulfonate (CID 10668977) is [(Z)-1-(4-chlorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(Z)-1-(4-chlorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(Z)-1-(4-chlorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-2-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O/C(=C\c2ccc(Cl)cc2)C(=O)C(F)(F)F)cc1.
What is the InChIKey of [(Z)-1-(4-chlorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-2-yl] 4-methylbenzenesulfonate?
The InChIKey is WKIJJIRJURSRRE-GDNBJRDFSA-N. The full InChI is InChI=1S/C17H12ClF3O4S/c1-11-2-8-14(9-3-11)26(23,24)25-15(16(22)17(19,20)21)10-12-4-6-13(18)7-5-12/h2-10H,1H3/b15-10-.
What are the key properties of [(Z)-1-(4-chlorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-2-yl] 4-methylbenzenesulfonate?
[(Z)-1-(4-chlorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-2-yl] 4-methylbenzenesulfonate has a molecular weight of 404.79 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-(4-chlorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10668977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).