[(Z)-1,1,1-trifluoro-2-oxohept-3-en-3-yl] 4-methylbenzenesulfonate

C14H15F3O4S — CID 10520842

IUPAC[(Z)-1,1,1-trifluoro-2-oxohept-3-en-3-yl] 4-methylbenzenesulfonate
SMILESCCC/C=C(\OS(=O)(=O)c1ccc(C)cc1)C(=O)C(F)(F)F
InChIInChI=1S/C14H15F3O4S/c1-3-4-5-12(13(18)14(15,16)17)21-22(19,20)11-8-6-10(2)7-9-11/h5-9H,3-4H2,1-2H3/b12-5-
InChIKeyGIIIQOXERUXTBG-XGICHPGQSA-N
MW336.33 g/mol
LogP3.52
Rot. Bonds6

About [(Z)-1,1,1-trifluoro-2-oxohept-3-en-3-yl] 4-methylbenzenesulfonate

[(Z)-1,1,1-trifluoro-2-oxohept-3-en-3-yl] 4-methylbenzenesulfonate (PubChem CID 10520842) has the molecular formula C14H15F3O4S and a molecular weight of 336.33 g/mol. Its IUPAC name is [(Z)-1,1,1-trifluoro-2-oxohept-3-en-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(Z)-1,1,1-trifluoro-2-oxohept-3-en-3-yl] 4-methylbenzenesulfonate
PubChem CID10520842
Molecular FormulaC14H15F3O4S
Molecular Weight336.33 g/mol
Exact Mass336.06
IUPAC Name[(Z)-1,1,1-trifluoro-2-oxohept-3-en-3-yl] 4-methylbenzenesulfonate
SMILESCCC/C=C(\OS(=O)(=O)c1ccc(C)cc1)C(=O)C(F)(F)F
InChIInChI=1S/C14H15F3O4S/c1-3-4-5-12(13(18)14(15,16)17)21-22(19,20)11-8-6-10(2)7-9-11/h5-9H,3-4H2,1-2H3/b12-5-
InChIKeyGIIIQOXERUXTBG-XGICHPGQSA-N
XLogP3.52
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 53.52
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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Frequently Asked Questions

What is the IUPAC name of [(Z)-1,1,1-trifluoro-2-oxohept-3-en-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(Z)-1,1,1-trifluoro-2-oxohept-3-en-3-yl] 4-methylbenzenesulfonate (CID 10520842) is [(Z)-1,1,1-trifluoro-2-oxohept-3-en-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(Z)-1,1,1-trifluoro-2-oxohept-3-en-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(Z)-1,1,1-trifluoro-2-oxohept-3-en-3-yl] 4-methylbenzenesulfonate is CCC/C=C(\OS(=O)(=O)c1ccc(C)cc1)C(=O)C(F)(F)F.
What is the InChIKey of [(Z)-1,1,1-trifluoro-2-oxohept-3-en-3-yl] 4-methylbenzenesulfonate?
The InChIKey is GIIIQOXERUXTBG-XGICHPGQSA-N. The full InChI is InChI=1S/C14H15F3O4S/c1-3-4-5-12(13(18)14(15,16)17)21-22(19,20)11-8-6-10(2)7-9-11/h5-9H,3-4H2,1-2H3/b12-5-.
What are the key properties of [(Z)-1,1,1-trifluoro-2-oxohept-3-en-3-yl] 4-methylbenzenesulfonate?
[(Z)-1,1,1-trifluoro-2-oxohept-3-en-3-yl] 4-methylbenzenesulfonate has a molecular weight of 336.33 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1,1,1-trifluoro-2-oxohept-3-en-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10520842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).