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

C16H19F3O4S — CID 118703507

IUPAC[(5Z)-5-methyl-2-oxabicyclo[9.4.0]pentadeca-1(11),5,12,14-tetraen-13-yl] trifluoromethanesulfonate
SMILESC/C1=C/CCCCc2cc(OS(=O)(=O)C(F)(F)F)ccc2OCC1
InChIInChI=1S/C16H19F3O4S/c1-12-5-3-2-4-6-13-11-14(7-8-15(13)22-10-9-12)23-24(20,21)16(17,18)19/h5,7-8,11H,2-4,6,9-10H2,1H3/b12-5-
InChIKeyYBOXRESHTNLLGD-XGICHPGQSA-N
MW364.39 g/mol
LogP4.36
Rot. Bonds2

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

[(5Z)-5-methyl-2-oxabicyclo[9.4.0]pentadeca-1(11),5,12,14-tetraen-13-yl] trifluoromethanesulfonate (PubChem CID 118703507) has the molecular formula C16H19F3O4S and a molecular weight of 364.39 g/mol. Its IUPAC name is [(5Z)-5-methyl-2-oxabicyclo[9.4.0]pentadeca-1(11),5,12,14-tetraen-13-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(5Z)-5-methyl-2-oxabicyclo[9.4.0]pentadeca-1(11),5,12,14-tetraen-13-yl] trifluoromethanesulfonate
PubChem CID118703507
Molecular FormulaC16H19F3O4S
Molecular Weight364.39 g/mol
Exact Mass364.10
IUPAC Name[(5Z)-5-methyl-2-oxabicyclo[9.4.0]pentadeca-1(11),5,12,14-tetraen-13-yl] trifluoromethanesulfonate
SMILESC/C1=C/CCCCc2cc(OS(=O)(=O)C(F)(F)F)ccc2OCC1
InChIInChI=1S/C16H19F3O4S/c1-12-5-3-2-4-6-13-11-14(7-8-15(13)22-10-9-12)23-24(20,21)16(17,18)19/h5,7-8,11H,2-4,6,9-10H2,1H3/b12-5-
InChIKeyYBOXRESHTNLLGD-XGICHPGQSA-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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Related Compounds

[(4Z)-5-methyl-3,6,7,8-tetrahydro-2H-1-benzoxecin-10-yl] trifluoromethanesulfonate
CID 66557314
(4-oxo-2,3-dihydrochromen-6-yl) trifluoromethanesulfonate
CID 22218239
2,3-dihydro-1-benzofuran-5-yl sulfamate
CID 154276284
(5-oxo-7,8-dihydro-6H-naphthalen-2-yl) trifluoromethanesulfonate
CID 11098384
(9-methyl-6,7-dihydro-[1]benzofuro[3,2-d][1]benzoxepin-3-yl) trifluoromethanesulfonate
CID 90225651
3H-1,2-benzodioxol-5-yl trifluoromethanesulfonate
CID 118536244
(14-methyl-18-oxatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12(17),13,15-heptaen-5-yl) trifluoromethanesulfonate
CID 90225655
3,4-dihydro-2H-chromen-6-yl 2,2-dimethylpropanoate
CID 130250466
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
ethane;7-methyl-2,3,4,5-tetrahydro-1-benzoxepine
CID 143911353
3,4-dihydro-2H-chromen-6-yl dihydrogen phosphate
CID 54141331
[(5E)-2-methoxy-7,8,9,10-tetrahydrobenzo[8]annulen-6-yl] trifluoromethanesulfonate
CID 155222030

Frequently Asked Questions

What is the IUPAC name of [(5Z)-5-methyl-2-oxabicyclo[9.4.0]pentadeca-1(11),5,12,14-tetraen-13-yl] trifluoromethanesulfonate?
The IUPAC name of [(5Z)-5-methyl-2-oxabicyclo[9.4.0]pentadeca-1(11),5,12,14-tetraen-13-yl] trifluoromethanesulfonate (CID 118703507) is [(5Z)-5-methyl-2-oxabicyclo[9.4.0]pentadeca-1(11),5,12,14-tetraen-13-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(5Z)-5-methyl-2-oxabicyclo[9.4.0]pentadeca-1(11),5,12,14-tetraen-13-yl] trifluoromethanesulfonate?
The canonical SMILES for [(5Z)-5-methyl-2-oxabicyclo[9.4.0]pentadeca-1(11),5,12,14-tetraen-13-yl] trifluoromethanesulfonate is C/C1=C/CCCCc2cc(OS(=O)(=O)C(F)(F)F)ccc2OCC1.
What is the InChIKey of [(5Z)-5-methyl-2-oxabicyclo[9.4.0]pentadeca-1(11),5,12,14-tetraen-13-yl] trifluoromethanesulfonate?
The InChIKey is YBOXRESHTNLLGD-XGICHPGQSA-N. The full InChI is InChI=1S/C16H19F3O4S/c1-12-5-3-2-4-6-13-11-14(7-8-15(13)22-10-9-12)23-24(20,21)16(17,18)19/h5,7-8,11H,2-4,6,9-10H2,1H3/b12-5-.
What are the key properties of [(5Z)-5-methyl-2-oxabicyclo[9.4.0]pentadeca-1(11),5,12,14-tetraen-13-yl] trifluoromethanesulfonate?
[(5Z)-5-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)-5-methyl-2-oxabicyclo[9.4.0]pentadeca-1(11),5,12,14-tetraen-13-yl] trifluoromethanesulfonate is sourced from PubChem (CID 118703507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).