[(3Z,5E)-1,1-difluoro-2-oxohepta-3,5-dien-3-yl] 4-methylbenzenesulfonate

C14H14F2O4S — CID 15261518

IUPAC[(3Z,5E)-1,1-difluoro-2-oxohepta-3,5-dien-3-yl] 4-methylbenzenesulfonate
SMILESC/C=C/C=C(\OS(=O)(=O)c1ccc(C)cc1)C(=O)C(F)F
InChIInChI=1S/C14H14F2O4S/c1-3-4-5-12(13(17)14(15)16)20-21(18,19)11-8-6-10(2)7-9-11/h3-9,14H,1-2H3/b4-3+,12-5-
InChIKeyZYEJGHTWESWOKH-UBXZVMTISA-N
MW316.33 g/mol
LogP2.99
Rot. Bonds6

About [(3Z,5E)-1,1-difluoro-2-oxohepta-3,5-dien-3-yl] 4-methylbenzenesulfonate

[(3Z,5E)-1,1-difluoro-2-oxohepta-3,5-dien-3-yl] 4-methylbenzenesulfonate (PubChem CID 15261518) has the molecular formula C14H14F2O4S and a molecular weight of 316.33 g/mol. Its IUPAC name is [(3Z,5E)-1,1-difluoro-2-oxohepta-3,5-dien-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3Z,5E)-1,1-difluoro-2-oxohepta-3,5-dien-3-yl] 4-methylbenzenesulfonate
PubChem CID15261518
Molecular FormulaC14H14F2O4S
Molecular Weight316.33 g/mol
Exact Mass316.06
IUPAC Name[(3Z,5E)-1,1-difluoro-2-oxohepta-3,5-dien-3-yl] 4-methylbenzenesulfonate
SMILESC/C=C/C=C(\OS(=O)(=O)c1ccc(C)cc1)C(=O)C(F)F
InChIInChI=1S/C14H14F2O4S/c1-3-4-5-12(13(17)14(15)16)20-21(18,19)11-8-6-10(2)7-9-11/h3-9,14H,1-2H3/b4-3+,12-5-
InChIKeyZYEJGHTWESWOKH-UBXZVMTISA-N
XLogP2.99
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 52.99
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Ethanol, 2,2,2-trifluoro-, 1-(4-methylbenzenesulfonate)
CID 67942
Tropolone Tosylate
CID 562886
2,2-Difluoroethenyl 4-methylbenzene-1-sulfonate
CID 10977366
3,3,3-Trifluoroprop-1-yl toluene-4-sulphonate
CID 12635340
1-[(4-Methylbenzenesulfonyl)oxy]propan-2-one
CID 12249297
1,1,2,2,2-Pentafluoroethyl 4-methylbenzenesulfonate
CID 357427
2,2-Difluoroethyl (4-methylphenyl)sulphonate
CID 2782312
2,2-Difluoroprop-1-yl toluene-4-sulphonate
CID 56776506
(4,4,4-Trifluoro-3-oxobutyl) 4-methylbenzenesulfonate
CID 10108587
p-Toluenesulfonic acid 2,3,3-trifluoro-1-propenyl ester
CID 10901532
2,3,3-Trifluoro-1-propen-1-ol
CID 11032789
Ethyl 4-(trifluoromethyl)benzenesulfonate
CID 87468003

Frequently Asked Questions

What is the IUPAC name of [(3Z,5E)-1,1-difluoro-2-oxohepta-3,5-dien-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(3Z,5E)-1,1-difluoro-2-oxohepta-3,5-dien-3-yl] 4-methylbenzenesulfonate (CID 15261518) is [(3Z,5E)-1,1-difluoro-2-oxohepta-3,5-dien-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3Z,5E)-1,1-difluoro-2-oxohepta-3,5-dien-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3Z,5E)-1,1-difluoro-2-oxohepta-3,5-dien-3-yl] 4-methylbenzenesulfonate is C/C=C/C=C(\OS(=O)(=O)c1ccc(C)cc1)C(=O)C(F)F.
What is the InChIKey of [(3Z,5E)-1,1-difluoro-2-oxohepta-3,5-dien-3-yl] 4-methylbenzenesulfonate?
The InChIKey is ZYEJGHTWESWOKH-UBXZVMTISA-N. The full InChI is InChI=1S/C14H14F2O4S/c1-3-4-5-12(13(17)14(15)16)20-21(18,19)11-8-6-10(2)7-9-11/h3-9,14H,1-2H3/b4-3+,12-5-.
What are the key properties of [(3Z,5E)-1,1-difluoro-2-oxohepta-3,5-dien-3-yl] 4-methylbenzenesulfonate?
[(3Z,5E)-1,1-difluoro-2-oxohepta-3,5-dien-3-yl] 4-methylbenzenesulfonate has a molecular weight of 316.33 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,5E)-1,1-difluoro-2-oxohepta-3,5-dien-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 15261518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).