15-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-2(11),3,5,7,9,13-hexaen-10-yl trifluoromethanesulfonate

C15H9F3O4S — CID 134845793

IUPAC15-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-2(11),3,5,7,9,13-hexaen-10-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2ccccc2c2c1C1C=CC2O1)C(F)(F)F
InChIInChI=1S/C15H9F3O4S/c16-15(17,18)23(19,20)22-12-7-8-3-1-2-4-9(8)13-10-5-6-11(21-10)14(12)13/h1-7,10-11H
InChIKeyNZKRHHVKKSVIPO-UHFFFAOYSA-N
MW342.29 g/mol
LogP3.75
Rot. Bonds2

About 15-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-2(11),3,5,7,9,13-hexaen-10-yl trifluoromethanesulfonate

15-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-2(11),3,5,7,9,13-hexaen-10-yl trifluoromethanesulfonate (PubChem CID 134845793) has the molecular formula C15H9F3O4S and a molecular weight of 342.29 g/mol. Its IUPAC name is 15-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-2(11),3,5,7,9,13-hexaen-10-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name15-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-2(11),3,5,7,9,13-hexaen-10-yl trifluoromethanesulfonate
PubChem CID134845793
Molecular FormulaC15H9F3O4S
Molecular Weight342.29 g/mol
Exact Mass342.02
IUPAC Name15-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-2(11),3,5,7,9,13-hexaen-10-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2ccccc2c2c1C1C=CC2O1)C(F)(F)F
InChIInChI=1S/C15H9F3O4S/c16-15(17,18)23(19,20)22-12-7-8-3-1-2-4-9(8)13-10-5-6-11(21-10)14(12)13/h1-7,10-11H
InChIKeyNZKRHHVKKSVIPO-UHFFFAOYSA-N
XLogP3.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.29
LogP ≤ 53.75
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 15-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-2(11),3,5,7,9,13-hexaen-10-yl trifluoromethanesulfonate?
The IUPAC name of 15-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-2(11),3,5,7,9,13-hexaen-10-yl trifluoromethanesulfonate (CID 134845793) is 15-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-2(11),3,5,7,9,13-hexaen-10-yl trifluoromethanesulfonate.
What is the SMILES notation for 15-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-2(11),3,5,7,9,13-hexaen-10-yl trifluoromethanesulfonate?
The canonical SMILES for 15-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-2(11),3,5,7,9,13-hexaen-10-yl trifluoromethanesulfonate is O=S(=O)(Oc1cc2ccccc2c2c1C1C=CC2O1)C(F)(F)F.
What is the InChIKey of 15-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-2(11),3,5,7,9,13-hexaen-10-yl trifluoromethanesulfonate?
The InChIKey is NZKRHHVKKSVIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3O4S/c16-15(17,18)23(19,20)22-12-7-8-3-1-2-4-9(8)13-10-5-6-11(21-10)14(12)13/h1-7,10-11H.
What are the key properties of 15-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-2(11),3,5,7,9,13-hexaen-10-yl trifluoromethanesulfonate?
15-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-2(11),3,5,7,9,13-hexaen-10-yl trifluoromethanesulfonate has a molecular weight of 342.29 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-2(11),3,5,7,9,13-hexaen-10-yl trifluoromethanesulfonate is sourced from PubChem (CID 134845793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).