15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaen-3-yl trifluoromethanesulfonate

C15H9F3O4S — CID 134845794

IUPAC15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaen-3-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1c2c(cc3ccccc13)C1C=CC2O1)C(F)(F)F
InChIInChI=1S/C15H9F3O4S/c16-15(17,18)23(19,20)22-14-9-4-2-1-3-8(9)7-10-11-5-6-12(21-11)13(10)14/h1-7,11-12H
InChIKeyQLEJYHVQCOBEOD-UHFFFAOYSA-N
MW342.29 g/mol
LogP3.75
Rot. Bonds2

About 15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaen-3-yl trifluoromethanesulfonate

15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaen-3-yl trifluoromethanesulfonate (PubChem CID 134845794) has the molecular formula C15H9F3O4S and a molecular weight of 342.29 g/mol. Its IUPAC name is 15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaen-3-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaen-3-yl trifluoromethanesulfonate
PubChem CID134845794
Molecular FormulaC15H9F3O4S
Molecular Weight342.29 g/mol
Exact Mass342.02
IUPAC Name15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaen-3-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1c2c(cc3ccccc13)C1C=CC2O1)C(F)(F)F
InChIInChI=1S/C15H9F3O4S/c16-15(17,18)23(19,20)22-14-9-4-2-1-3-8(9)7-10-11-5-6-12(21-11)13(10)14/h1-7,11-12H
InChIKeyQLEJYHVQCOBEOD-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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Related Compounds

CID 102363042
CID 102363042
CID 132606113
CID 132606113
CID 134845720
CID 134845720
CID 134845792
CID 134845792
CID 134845793
CID 134845793
CID 134845814
CID 134845814
CID 134845815
CID 134845815
CID 134845872
CID 134845872
CID 134845873
CID 134845873
CID 134845874
CID 134845874
CID 134845875
CID 134845875
CID 134846286
CID 134846286

Frequently Asked Questions

What is the IUPAC name of 15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaen-3-yl trifluoromethanesulfonate?
The IUPAC name of 15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaen-3-yl trifluoromethanesulfonate (CID 134845794) is 15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaen-3-yl trifluoromethanesulfonate.
What is the SMILES notation for 15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaen-3-yl trifluoromethanesulfonate?
The canonical SMILES for 15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaen-3-yl trifluoromethanesulfonate is O=S(=O)(Oc1c2c(cc3ccccc13)C1C=CC2O1)C(F)(F)F.
What is the InChIKey of 15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaen-3-yl trifluoromethanesulfonate?
The InChIKey is QLEJYHVQCOBEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3O4S/c16-15(17,18)23(19,20)22-14-9-4-2-1-3-8(9)7-10-11-5-6-12(21-11)13(10)14/h1-7,11-12H.
What are the key properties of 15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaen-3-yl trifluoromethanesulfonate?
15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaen-3-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[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaen-3-yl trifluoromethanesulfonate is sourced from PubChem (CID 134845794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).