(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

C19H15F3O4S — CID 90225655

IUPAC(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
SMILESCc1ccc2oc3c(c2c1)CCCc1cc(OS(=O)(=O)C(F)(F)F)ccc1-3
InChIInChI=1S/C19H15F3O4S/c1-11-5-8-17-16(9-11)15-4-2-3-12-10-13(6-7-14(12)18(15)25-17)26-27(23,24)19(20,21)22/h5-10H,2-4H2,1H3
InChIKeyVSYZGNNBBUEMFY-UHFFFAOYSA-N
MW396.39 g/mol
LogP5.13
Rot. Bonds2

About (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

(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 (PubChem CID 90225655) has the molecular formula C19H15F3O4S and a molecular weight of 396.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90225655
Molecular FormulaC19H15F3O4S
Molecular Weight396.39 g/mol
Exact Mass396.06
IUPAC Name(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
SMILESCc1ccc2oc3c(c2c1)CCCc1cc(OS(=O)(=O)C(F)(F)F)ccc1-3
InChIInChI=1S/C19H15F3O4S/c1-11-5-8-17-16(9-11)15-4-2-3-12-10-13(6-7-14(12)18(15)25-17)26-27(23,24)19(20,21)22/h5-10H,2-4H2,1H3
InChIKeyVSYZGNNBBUEMFY-UHFFFAOYSA-N
XLogP5.13
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.39
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc2oc3c(c2c1)CCCc1cc(OS(=O)(=O)C(F)(F)F)ccc1-3.
What is the InChIKey of (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?
The InChIKey is VSYZGNNBBUEMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3O4S/c1-11-5-8-17-16(9-11)15-4-2-3-12-10-13(6-7-14(12)18(15)25-17)26-27(23,24)19(20,21)22/h5-10H,2-4H2,1H3.
What are the key properties of (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?
(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 has a molecular weight of 396.39 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90225655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).