[(5Z)-6-methyl-2-oxabicyclo[9.4.0]pentadeca-1(11),5,12,14-tetraen-13-yl] trifluoromethanesulfonate

C16H19F3O4S — CID 66557312

IUPAC[(5Z)-6-methyl-2-oxabicyclo[9.4.0]pentadeca-1(11),5,12,14-tetraen-13-yl] trifluoromethanesulfonate
SMILESC/C1=C/CCOc2ccc(OS(=O)(=O)C(F)(F)F)cc2CCCC1
InChIInChI=1S/C16H19F3O4S/c1-12-5-2-3-7-13-11-14(23-24(20,21)16(17,18)19)8-9-15(13)22-10-4-6-12/h6,8-9,11H,2-5,7,10H2,1H3/b12-6-
InChIKeyKTKIKGPLXWOGSX-SDQBBNPISA-N
MW364.39 g/mol
LogP4.36
Rot. Bonds2

About [(5Z)-6-methyl-2-oxabicyclo[9.4.0]pentadeca-1(11),5,12,14-tetraen-13-yl] trifluoromethanesulfonate

[(5Z)-6-methyl-2-oxabicyclo[9.4.0]pentadeca-1(11),5,12,14-tetraen-13-yl] trifluoromethanesulfonate (PubChem CID 66557312) has the molecular formula C16H19F3O4S and a molecular weight of 364.39 g/mol. Its IUPAC name is [(5Z)-6-methyl-2-oxabicyclo[9.4.0]pentadeca-1(11),5,12,14-tetraen-13-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(5Z)-6-methyl-2-oxabicyclo[9.4.0]pentadeca-1(11),5,12,14-tetraen-13-yl] trifluoromethanesulfonate
PubChem CID66557312
Molecular FormulaC16H19F3O4S
Molecular Weight364.39 g/mol
Exact Mass364.10
IUPAC Name[(5Z)-6-methyl-2-oxabicyclo[9.4.0]pentadeca-1(11),5,12,14-tetraen-13-yl] trifluoromethanesulfonate
SMILESC/C1=C/CCOc2ccc(OS(=O)(=O)C(F)(F)F)cc2CCCC1
InChIInChI=1S/C16H19F3O4S/c1-12-5-2-3-7-13-11-14(23-24(20,21)16(17,18)19)8-9-15(13)22-10-4-6-12/h6,8-9,11H,2-5,7,10H2,1H3/b12-6-
InChIKeyKTKIKGPLXWOGSX-SDQBBNPISA-N
XLogP4.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5Z)-6-methyl-2-oxabicyclo[9.4.0]pentadeca-1(11),5,12,14-tetraen-13-yl] trifluoromethanesulfonate?
The IUPAC name of [(5Z)-6-methyl-2-oxabicyclo[9.4.0]pentadeca-1(11),5,12,14-tetraen-13-yl] trifluoromethanesulfonate (CID 66557312) is [(5Z)-6-methyl-2-oxabicyclo[9.4.0]pentadeca-1(11),5,12,14-tetraen-13-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(5Z)-6-methyl-2-oxabicyclo[9.4.0]pentadeca-1(11),5,12,14-tetraen-13-yl] trifluoromethanesulfonate?
The canonical SMILES for [(5Z)-6-methyl-2-oxabicyclo[9.4.0]pentadeca-1(11),5,12,14-tetraen-13-yl] trifluoromethanesulfonate is C/C1=C/CCOc2ccc(OS(=O)(=O)C(F)(F)F)cc2CCCC1.
What is the InChIKey of [(5Z)-6-methyl-2-oxabicyclo[9.4.0]pentadeca-1(11),5,12,14-tetraen-13-yl] trifluoromethanesulfonate?
The InChIKey is KTKIKGPLXWOGSX-SDQBBNPISA-N. The full InChI is InChI=1S/C16H19F3O4S/c1-12-5-2-3-7-13-11-14(23-24(20,21)16(17,18)19)8-9-15(13)22-10-4-6-12/h6,8-9,11H,2-5,7,10H2,1H3/b12-6-.
What are the key properties of [(5Z)-6-methyl-2-oxabicyclo[9.4.0]pentadeca-1(11),5,12,14-tetraen-13-yl] trifluoromethanesulfonate?
[(5Z)-6-methyl-2-oxabicyclo[9.4.0]pentadeca-1(11),5,12,14-tetraen-13-yl] trifluoromethanesulfonate has a molecular weight of 364.39 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5Z)-6-methyl-2-oxabicyclo[9.4.0]pentadeca-1(11),5,12,14-tetraen-13-yl] trifluoromethanesulfonate is sourced from PubChem (CID 66557312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).