[(4Z)-5-methyl-3,6,7,8-tetrahydro-2H-1-benzoxecin-10-yl] trifluoromethanesulfonate

C15H17F3O4S — CID 66557314

IUPAC[(4Z)-5-methyl-3,6,7,8-tetrahydro-2H-1-benzoxecin-10-yl] trifluoromethanesulfonate
SMILESC/C1=C/CCOc2ccc(OS(=O)(=O)C(F)(F)F)cc2CCC1
InChIInChI=1S/C15H17F3O4S/c1-11-4-2-6-12-10-13(22-23(19,20)15(16,17)18)7-8-14(12)21-9-3-5-11/h5,7-8,10H,2-4,6,9H2,1H3/b11-5-
InChIKeyOGMVQYFSBAXYJO-WZUFQYTHSA-N
MW350.36 g/mol
LogP3.97
Rot. Bonds2

About [(4Z)-5-methyl-3,6,7,8-tetrahydro-2H-1-benzoxecin-10-yl] trifluoromethanesulfonate

[(4Z)-5-methyl-3,6,7,8-tetrahydro-2H-1-benzoxecin-10-yl] trifluoromethanesulfonate (PubChem CID 66557314) has the molecular formula C15H17F3O4S and a molecular weight of 350.36 g/mol. Its IUPAC name is [(4Z)-5-methyl-3,6,7,8-tetrahydro-2H-1-benzoxecin-10-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(4Z)-5-methyl-3,6,7,8-tetrahydro-2H-1-benzoxecin-10-yl] trifluoromethanesulfonate
PubChem CID66557314
Molecular FormulaC15H17F3O4S
Molecular Weight350.36 g/mol
Exact Mass350.08
IUPAC Name[(4Z)-5-methyl-3,6,7,8-tetrahydro-2H-1-benzoxecin-10-yl] trifluoromethanesulfonate
SMILESC/C1=C/CCOc2ccc(OS(=O)(=O)C(F)(F)F)cc2CCC1
InChIInChI=1S/C15H17F3O4S/c1-11-4-2-6-12-10-13(22-23(19,20)15(16,17)18)7-8-14(12)21-9-3-5-11/h5,7-8,10H,2-4,6,9H2,1H3/b11-5-
InChIKeyOGMVQYFSBAXYJO-WZUFQYTHSA-N
XLogP3.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 53.97
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

[(5Z)-5-methyl-2-oxabicyclo[9.4.0]pentadeca-1(11),5,12,14-tetraen-13-yl] trifluoromethanesulfonate
CID 118703507
(4-oxo-2,3-dihydrochromen-6-yl) trifluoromethanesulfonate
CID 22218239
(5-oxo-7,8-dihydro-6H-naphthalen-2-yl) trifluoromethanesulfonate
CID 11098384
3H-1,2-benzodioxol-5-yl trifluoromethanesulfonate
CID 118536244
(7-methoxy-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate
CID 11243752
2,3-dihydro-1-benzofuran-5-yl sulfamate
CID 154276284
3,4-dihydro-2H-chromen-6-yl 2,2-dimethylpropanoate
CID 130250466
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
(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-chromene-6-sulfonic acid
CID 22471808
3,4-dihydro-2H-chromen-6-yl dihydrogen phosphate
CID 54141331
(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-yl) trifluoromethanesulfonate
CID 175190741

Frequently Asked Questions

What is the IUPAC name of [(4Z)-5-methyl-3,6,7,8-tetrahydro-2H-1-benzoxecin-10-yl] trifluoromethanesulfonate?
The IUPAC name of [(4Z)-5-methyl-3,6,7,8-tetrahydro-2H-1-benzoxecin-10-yl] trifluoromethanesulfonate (CID 66557314) is [(4Z)-5-methyl-3,6,7,8-tetrahydro-2H-1-benzoxecin-10-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(4Z)-5-methyl-3,6,7,8-tetrahydro-2H-1-benzoxecin-10-yl] trifluoromethanesulfonate?
The canonical SMILES for [(4Z)-5-methyl-3,6,7,8-tetrahydro-2H-1-benzoxecin-10-yl] trifluoromethanesulfonate is C/C1=C/CCOc2ccc(OS(=O)(=O)C(F)(F)F)cc2CCC1.
What is the InChIKey of [(4Z)-5-methyl-3,6,7,8-tetrahydro-2H-1-benzoxecin-10-yl] trifluoromethanesulfonate?
The InChIKey is OGMVQYFSBAXYJO-WZUFQYTHSA-N. The full InChI is InChI=1S/C15H17F3O4S/c1-11-4-2-6-12-10-13(22-23(19,20)15(16,17)18)7-8-14(12)21-9-3-5-11/h5,7-8,10H,2-4,6,9H2,1H3/b11-5-.
What are the key properties of [(4Z)-5-methyl-3,6,7,8-tetrahydro-2H-1-benzoxecin-10-yl] trifluoromethanesulfonate?
[(4Z)-5-methyl-3,6,7,8-tetrahydro-2H-1-benzoxecin-10-yl] trifluoromethanesulfonate has a molecular weight of 350.36 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-5-methyl-3,6,7,8-tetrahydro-2H-1-benzoxecin-10-yl] trifluoromethanesulfonate is sourced from PubChem (CID 66557314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).