[(Z)-4,4-difluoro-3-oxo-1-phenylbut-1-en-2-yl] 4-methylbenzenesulfonate

C17H14F2O4S — CID 15261507

IUPAC[(Z)-4,4-difluoro-3-oxo-1-phenylbut-1-en-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O/C(=C\c2ccccc2)C(=O)C(F)F)cc1
InChIInChI=1S/C17H14F2O4S/c1-12-7-9-14(10-8-12)24(21,22)23-15(16(20)17(18)19)11-13-5-3-2-4-6-13/h2-11,17H,1H3/b15-11-
InChIKeySGOWLHTUIRRZRM-PTNGSMBKSA-N
MW352.36 g/mol
LogP3.58
Rot. Bonds6

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

[(Z)-4,4-difluoro-3-oxo-1-phenylbut-1-en-2-yl] 4-methylbenzenesulfonate (PubChem CID 15261507) has the molecular formula C17H14F2O4S and a molecular weight of 352.36 g/mol. Its IUPAC name is [(Z)-4,4-difluoro-3-oxo-1-phenylbut-1-en-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(Z)-4,4-difluoro-3-oxo-1-phenylbut-1-en-2-yl] 4-methylbenzenesulfonate
PubChem CID15261507
Molecular FormulaC17H14F2O4S
Molecular Weight352.36 g/mol
Exact Mass352.06
IUPAC Name[(Z)-4,4-difluoro-3-oxo-1-phenylbut-1-en-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O/C(=C\c2ccccc2)C(=O)C(F)F)cc1
InChIInChI=1S/C17H14F2O4S/c1-12-7-9-14(10-8-12)24(21,22)23-15(16(20)17(18)19)11-13-5-3-2-4-6-13/h2-11,17H,1H3/b15-11-
InChIKeySGOWLHTUIRRZRM-PTNGSMBKSA-N
XLogP3.58
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 53.58
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
(1,1-Difluoro-4-phenylbut-1-en-3-yn-2-yl) 4-methylbenzenesulfonate
CID 101881713
2-methyl-4-oxo-4H-pyran-3-yl 4-methylbenzene-1-sulfonate
CID 3721036
(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
[(Z)-1,3,3,3-tetrafluoro-2-phenylprop-1-enyl] 4-methylbenzenesulfinate
CID 139250740
[(1Z,3E)-1-fluoro-4-phenyl-2-(trifluoromethyl)buta-1,3-dienyl] 4-methylbenzenesulfinate
CID 139250749
[4-(4-Methylphenyl)sulfonyloxy-5-oxocyclohepta-1,3,6-trien-1-yl] 4-methylbenzenesulfonate
CID 10895577
2,4,6-Cycloheptatrien-1-one, 4-[[(4-methylphenyl)sulfonyl]oxy]-
CID 11129549
[(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

Frequently Asked Questions

What is the IUPAC name of [(Z)-4,4-difluoro-3-oxo-1-phenylbut-1-en-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(Z)-4,4-difluoro-3-oxo-1-phenylbut-1-en-2-yl] 4-methylbenzenesulfonate (CID 15261507) is [(Z)-4,4-difluoro-3-oxo-1-phenylbut-1-en-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(Z)-4,4-difluoro-3-oxo-1-phenylbut-1-en-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(Z)-4,4-difluoro-3-oxo-1-phenylbut-1-en-2-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O/C(=C\c2ccccc2)C(=O)C(F)F)cc1.
What is the InChIKey of [(Z)-4,4-difluoro-3-oxo-1-phenylbut-1-en-2-yl] 4-methylbenzenesulfonate?
The InChIKey is SGOWLHTUIRRZRM-PTNGSMBKSA-N. The full InChI is InChI=1S/C17H14F2O4S/c1-12-7-9-14(10-8-12)24(21,22)23-15(16(20)17(18)19)11-13-5-3-2-4-6-13/h2-11,17H,1H3/b15-11-.
What are the key properties of [(Z)-4,4-difluoro-3-oxo-1-phenylbut-1-en-2-yl] 4-methylbenzenesulfonate?
[(Z)-4,4-difluoro-3-oxo-1-phenylbut-1-en-2-yl] 4-methylbenzenesulfonate has a molecular weight of 352.36 g/mol, XLogP of 3.58, 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-3-oxo-1-phenylbut-1-en-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 15261507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).