ethyl (Z)-3-fluoro-4-(4-methylphenyl)sulfonyloxy-3-(trifluoromethyl)hept-4-enoate

C17H20F4O5S — CID 11395816

IUPACethyl (Z)-3-fluoro-4-(4-methylphenyl)sulfonyloxy-3-(trifluoromethyl)hept-4-enoate
SMILESCC/C=C(\OS(=O)(=O)c1ccc(C)cc1)C(F)(CC(=O)OCC)C(F)(F)F
InChIInChI=1S/C17H20F4O5S/c1-4-6-14(16(18,17(19,20)21)11-15(22)25-5-2)26-27(23,24)13-9-7-12(3)8-10-13/h6-10H,4-5,11H2,1-3H3/b14-6-
InChIKeyQWHRSUWSCLRRGH-NSIKDUERSA-N
MW412.40 g/mol
LogP4.22
Rot. Bonds8

About ethyl (Z)-3-fluoro-4-(4-methylphenyl)sulfonyloxy-3-(trifluoromethyl)hept-4-enoate

ethyl (Z)-3-fluoro-4-(4-methylphenyl)sulfonyloxy-3-(trifluoromethyl)hept-4-enoate (PubChem CID 11395816) has the molecular formula C17H20F4O5S and a molecular weight of 412.40 g/mol. Its IUPAC name is ethyl (Z)-3-fluoro-4-(4-methylphenyl)sulfonyloxy-3-(trifluoromethyl)hept-4-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-fluoro-4-(4-methylphenyl)sulfonyloxy-3-(trifluoromethyl)hept-4-enoate
PubChem CID11395816
Molecular FormulaC17H20F4O5S
Molecular Weight412.40 g/mol
Exact Mass412.10
IUPAC Nameethyl (Z)-3-fluoro-4-(4-methylphenyl)sulfonyloxy-3-(trifluoromethyl)hept-4-enoate
SMILESCC/C=C(\OS(=O)(=O)c1ccc(C)cc1)C(F)(CC(=O)OCC)C(F)(F)F
InChIInChI=1S/C17H20F4O5S/c1-4-6-14(16(18,17(19,20)21)11-15(22)25-5-2)26-27(23,24)13-9-7-12(3)8-10-13/h6-10H,4-5,11H2,1-3H3/b14-6-
InChIKeyQWHRSUWSCLRRGH-NSIKDUERSA-N
XLogP4.22
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2Z)-2-benzylidene-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate
CID 15527367
ethyl (2Z)-5,5-difluoro-2-[(4-fluorophenyl)methylidene]-4-(4-methylphenyl)sulfonyloxypent-4-enoate
CID 15527368
(5,5,5-Trifluoro-4-oxopentyl) 4-methylbenzenesulfonate
CID 138965856
Methyl 3-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoate
CID 154713639
methyl (R)-3-(p-toluenesulfonyloxy)butyrate
CID 10378536
Hexanoic acid, 6-[[(4-methylphenyl)sulfonyl]oxy]-, ethyl ester
CID 11056130
6-(4-Methylphenyl)sulfonyloxyhexyl 2,2-dimethylpropanoate
CID 58886718
Ethyl 2-fluoro-3-[(4-methylbenzenesulfonyl)oxy]propanoate
CID 15576981
Tert-butyl 2-[(4-ethenylphenyl)sulfonyloxymethyl]-3,3,3-trifluoro-2-methylpropanoate
CID 22081754
[(E)-8,8,9,9,9-pentafluoronon-4-enyl] 4-methylbenzenesulfonate
CID 25215936
ethyl (E)-4,4,4-trifluoro-3-(4-methylphenyl)sulfonyloxybut-2-enoate
CID 44550532
8,8,9,9,10,10,10-Heptafluoro-3,6-dioxadecyl p-toluenesulfonate
CID 53846130

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-fluoro-4-(4-methylphenyl)sulfonyloxy-3-(trifluoromethyl)hept-4-enoate?
The IUPAC name of ethyl (Z)-3-fluoro-4-(4-methylphenyl)sulfonyloxy-3-(trifluoromethyl)hept-4-enoate (CID 11395816) is ethyl (Z)-3-fluoro-4-(4-methylphenyl)sulfonyloxy-3-(trifluoromethyl)hept-4-enoate.
What is the SMILES notation for ethyl (Z)-3-fluoro-4-(4-methylphenyl)sulfonyloxy-3-(trifluoromethyl)hept-4-enoate?
The canonical SMILES for ethyl (Z)-3-fluoro-4-(4-methylphenyl)sulfonyloxy-3-(trifluoromethyl)hept-4-enoate is CC/C=C(\OS(=O)(=O)c1ccc(C)cc1)C(F)(CC(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl (Z)-3-fluoro-4-(4-methylphenyl)sulfonyloxy-3-(trifluoromethyl)hept-4-enoate?
The InChIKey is QWHRSUWSCLRRGH-NSIKDUERSA-N. The full InChI is InChI=1S/C17H20F4O5S/c1-4-6-14(16(18,17(19,20)21)11-15(22)25-5-2)26-27(23,24)13-9-7-12(3)8-10-13/h6-10H,4-5,11H2,1-3H3/b14-6-.
What are the key properties of ethyl (Z)-3-fluoro-4-(4-methylphenyl)sulfonyloxy-3-(trifluoromethyl)hept-4-enoate?
ethyl (Z)-3-fluoro-4-(4-methylphenyl)sulfonyloxy-3-(trifluoromethyl)hept-4-enoate has a molecular weight of 412.40 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-fluoro-4-(4-methylphenyl)sulfonyloxy-3-(trifluoromethyl)hept-4-enoate is sourced from PubChem (CID 11395816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).