[(Z)-4,4-difluoro-1-(4-methylphenyl)-3-oxobut-1-en-2-yl] 4-methylbenzenesulfonate

C18H16F2O4S — CID 15261509

IUPAC[(Z)-4,4-difluoro-1-(4-methylphenyl)-3-oxobut-1-en-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(/C=C(\OS(=O)(=O)c2ccc(C)cc2)C(=O)C(F)F)cc1
InChIInChI=1S/C18H16F2O4S/c1-12-3-7-14(8-4-12)11-16(17(21)18(19)20)24-25(22,23)15-9-5-13(2)6-10-15/h3-11,18H,1-2H3/b16-11-
InChIKeyBLNGUXXFAHGIFD-WJDWOHSUSA-N
MW366.39 g/mol
LogP3.88
Rot. Bonds6

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

[(Z)-4,4-difluoro-1-(4-methylphenyl)-3-oxobut-1-en-2-yl] 4-methylbenzenesulfonate (PubChem CID 15261509) has the molecular formula C18H16F2O4S and a molecular weight of 366.39 g/mol. Its IUPAC name is [(Z)-4,4-difluoro-1-(4-methylphenyl)-3-oxobut-1-en-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(Z)-4,4-difluoro-1-(4-methylphenyl)-3-oxobut-1-en-2-yl] 4-methylbenzenesulfonate
PubChem CID15261509
Molecular FormulaC18H16F2O4S
Molecular Weight366.39 g/mol
Exact Mass366.07
IUPAC Name[(Z)-4,4-difluoro-1-(4-methylphenyl)-3-oxobut-1-en-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(/C=C(\OS(=O)(=O)c2ccc(C)cc2)C(=O)C(F)F)cc1
InChIInChI=1S/C18H16F2O4S/c1-12-3-7-14(8-4-12)11-16(17(21)18(19)20)24-25(22,23)15-9-5-13(2)6-10-15/h3-11,18H,1-2H3/b16-11-
InChIKeyBLNGUXXFAHGIFD-WJDWOHSUSA-N
XLogP3.88
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 53.88
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'}

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Related Compounds

Tropolone Tosylate
CID 562886
(E)-1,1,1-trifluoro-4-(4-methylphenyl)-3-(4-methylphenyl)sulfonylbut-3-en-2-one
CID 59052236
(E)-1,1,1-trifluoro-3-(4-methylphenyl)sulfonyl-4-phenylbut-3-en-2-one
CID 59052237
[4-(4-Methylphenyl)sulfonyloxy-5-oxocyclohepta-1,3,6-trien-1-yl] 4-methylbenzenesulfonate
CID 10895577
[(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
[(Z)-1-(4-chlorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-2-yl] 4-methylbenzenesulfonate
CID 10668977
[(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
[(3Z,5E)-1,1-difluoro-2-oxohepta-3,5-dien-3-yl] 4-methylbenzenesulfonate
CID 15261518
(E)-3-(benzenesulfonyl)-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one
CID 145796504

Frequently Asked Questions

What is the IUPAC name of [(Z)-4,4-difluoro-1-(4-methylphenyl)-3-oxobut-1-en-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(Z)-4,4-difluoro-1-(4-methylphenyl)-3-oxobut-1-en-2-yl] 4-methylbenzenesulfonate (CID 15261509) is [(Z)-4,4-difluoro-1-(4-methylphenyl)-3-oxobut-1-en-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(Z)-4,4-difluoro-1-(4-methylphenyl)-3-oxobut-1-en-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(Z)-4,4-difluoro-1-(4-methylphenyl)-3-oxobut-1-en-2-yl] 4-methylbenzenesulfonate is Cc1ccc(/C=C(\OS(=O)(=O)c2ccc(C)cc2)C(=O)C(F)F)cc1.
What is the InChIKey of [(Z)-4,4-difluoro-1-(4-methylphenyl)-3-oxobut-1-en-2-yl] 4-methylbenzenesulfonate?
The InChIKey is BLNGUXXFAHGIFD-WJDWOHSUSA-N. The full InChI is InChI=1S/C18H16F2O4S/c1-12-3-7-14(8-4-12)11-16(17(21)18(19)20)24-25(22,23)15-9-5-13(2)6-10-15/h3-11,18H,1-2H3/b16-11-.
What are the key properties of [(Z)-4,4-difluoro-1-(4-methylphenyl)-3-oxobut-1-en-2-yl] 4-methylbenzenesulfonate?
[(Z)-4,4-difluoro-1-(4-methylphenyl)-3-oxobut-1-en-2-yl] 4-methylbenzenesulfonate has a molecular weight of 366.39 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4,4-difluoro-1-(4-methylphenyl)-3-oxobut-1-en-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 15261509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).