(Z)-6,6,6-trifluoro-2,2-dimethyl-5-(4-methylphenyl)sulfonylhex-4-en-3-one

C15H17F3O3S — CID 139648721

IUPAC(Z)-6,6,6-trifluoro-2,2-dimethyl-5-(4-methylphenyl)sulfonylhex-4-en-3-one
SMILESCc1ccc(S(=O)(=O)/C(=C\C(=O)C(C)(C)C)C(F)(F)F)cc1
InChIInChI=1S/C15H17F3O3S/c1-10-5-7-11(8-6-10)22(20,21)13(15(16,17)18)9-12(19)14(2,3)4/h5-9H,1-4H3/b13-9-
InChIKeyPDIWYFXLTZZDOT-LCYFTJDESA-N
MW334.36 g/mol
LogP3.83
Rot. Bonds3

About (Z)-6,6,6-trifluoro-2,2-dimethyl-5-(4-methylphenyl)sulfonylhex-4-en-3-one

(Z)-6,6,6-trifluoro-2,2-dimethyl-5-(4-methylphenyl)sulfonylhex-4-en-3-one (PubChem CID 139648721) has the molecular formula C15H17F3O3S and a molecular weight of 334.36 g/mol. Its IUPAC name is (Z)-6,6,6-trifluoro-2,2-dimethyl-5-(4-methylphenyl)sulfonylhex-4-en-3-one.

Molecular Properties

Compound Name(Z)-6,6,6-trifluoro-2,2-dimethyl-5-(4-methylphenyl)sulfonylhex-4-en-3-one
PubChem CID139648721
Molecular FormulaC15H17F3O3S
Molecular Weight334.36 g/mol
Exact Mass334.09
IUPAC Name(Z)-6,6,6-trifluoro-2,2-dimethyl-5-(4-methylphenyl)sulfonylhex-4-en-3-one
SMILESCc1ccc(S(=O)(=O)/C(=C\C(=O)C(C)(C)C)C(F)(F)F)cc1
InChIInChI=1S/C15H17F3O3S/c1-10-5-7-11(8-6-10)22(20,21)13(15(16,17)18)9-12(19)14(2,3)4/h5-9H,1-4H3/b13-9-
InChIKeyPDIWYFXLTZZDOT-LCYFTJDESA-N
XLogP3.83
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-[(Z)-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]sulfonylbenzene
CID 100923020
tert-butyl (4-methylphenyl)sulfonylformate
CID 175694801
(4-methylphenyl)sulfonylformyl chloride
CID 12530344
1-(1-bromoethenylsulfonyl)-4-methylbenzene
CID 13203013
1-methyl-4-(1,1,2,2,2-pentafluoroethylsulfonyl)benzene
CID 53429734
acetic acid;4-methylbenzenesulfonic acid;2,2,2-trichloroacetic acid;2,2,2-trifluoroacetic acid
CID 160742330
(Z)-2,2,8,8-tetramethyl-5-(4-methylphenyl)non-4-ene-3,7-dione
CID 10424897
(E)-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 2714229
4,4-bis(benzenesulfonyl)-1,1,1-trifluorobut-3-en-2-one
CID 11177157
2,2,2-trifluoro-N-(4-methylphenyl)sulfonylethanimidoyl chloride
CID 71380234
1,1,1-trifluoro-4-hydroxy-4-[4-(4-methylphenyl)phenyl]but-3-en-2-one
CID 67503108
[(2R)-3-fluoro-3-methylbutan-2-yl] 4-methylbenzenesulfonate
CID 134895663

Frequently Asked Questions

What is the IUPAC name of (Z)-6,6,6-trifluoro-2,2-dimethyl-5-(4-methylphenyl)sulfonylhex-4-en-3-one?
The IUPAC name of (Z)-6,6,6-trifluoro-2,2-dimethyl-5-(4-methylphenyl)sulfonylhex-4-en-3-one (CID 139648721) is (Z)-6,6,6-trifluoro-2,2-dimethyl-5-(4-methylphenyl)sulfonylhex-4-en-3-one.
What is the SMILES notation for (Z)-6,6,6-trifluoro-2,2-dimethyl-5-(4-methylphenyl)sulfonylhex-4-en-3-one?
The canonical SMILES for (Z)-6,6,6-trifluoro-2,2-dimethyl-5-(4-methylphenyl)sulfonylhex-4-en-3-one is Cc1ccc(S(=O)(=O)/C(=C\C(=O)C(C)(C)C)C(F)(F)F)cc1.
What is the InChIKey of (Z)-6,6,6-trifluoro-2,2-dimethyl-5-(4-methylphenyl)sulfonylhex-4-en-3-one?
The InChIKey is PDIWYFXLTZZDOT-LCYFTJDESA-N. The full InChI is InChI=1S/C15H17F3O3S/c1-10-5-7-11(8-6-10)22(20,21)13(15(16,17)18)9-12(19)14(2,3)4/h5-9H,1-4H3/b13-9-.
What are the key properties of (Z)-6,6,6-trifluoro-2,2-dimethyl-5-(4-methylphenyl)sulfonylhex-4-en-3-one?
(Z)-6,6,6-trifluoro-2,2-dimethyl-5-(4-methylphenyl)sulfonylhex-4-en-3-one has a molecular weight of 334.36 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6,6,6-trifluoro-2,2-dimethyl-5-(4-methylphenyl)sulfonylhex-4-en-3-one is sourced from PubChem (CID 139648721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).