[1-(4-chlorophenyl)-9-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl] trifluoromethanesulfonate

C18H15ClF3NO3S — CID 87139257

IUPAC[1-(4-chlorophenyl)-9-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)CN1CCC2(c2ccc(Cl)cc2)C1)C(F)(F)F
InChIInChI=1S/C18H15ClF3NO3S/c19-14-3-1-13(2-4-14)17-7-8-23(11-17)10-12-9-15(5-6-16(12)17)26-27(24,25)18(20,21)22/h1-6,9H,7-8,10-11H2
InChIKeyZJUXIHQYSGMYGI-UHFFFAOYSA-N
MW417.84 g/mol
LogP4.07
Rot. Bonds3

About [1-(4-chlorophenyl)-9-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl] trifluoromethanesulfonate

[1-(4-chlorophenyl)-9-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl] trifluoromethanesulfonate (PubChem CID 87139257) has the molecular formula C18H15ClF3NO3S and a molecular weight of 417.84 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-9-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-9-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl] trifluoromethanesulfonate
PubChem CID87139257
Molecular FormulaC18H15ClF3NO3S
Molecular Weight417.84 g/mol
Exact Mass417.04
IUPAC Name[1-(4-chlorophenyl)-9-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)CN1CCC2(c2ccc(Cl)cc2)C1)C(F)(F)F
InChIInChI=1S/C18H15ClF3NO3S/c19-14-3-1-13(2-4-14)17-7-8-23(11-17)10-12-9-15(5-6-16(12)17)26-27(24,25)18(20,21)22/h1-6,9H,7-8,10-11H2
InChIKeyZJUXIHQYSGMYGI-UHFFFAOYSA-N
XLogP4.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.84
LogP ≤ 54.07
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 [1-(4-chlorophenyl)-9-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl] trifluoromethanesulfonate?
The IUPAC name of [1-(4-chlorophenyl)-9-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl] trifluoromethanesulfonate (CID 87139257) is [1-(4-chlorophenyl)-9-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-(4-chlorophenyl)-9-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-(4-chlorophenyl)-9-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc2c(c1)CN1CCC2(c2ccc(Cl)cc2)C1)C(F)(F)F.
What is the InChIKey of [1-(4-chlorophenyl)-9-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl] trifluoromethanesulfonate?
The InChIKey is ZJUXIHQYSGMYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3NO3S/c19-14-3-1-13(2-4-14)17-7-8-23(11-17)10-12-9-15(5-6-16(12)17)26-27(24,25)18(20,21)22/h1-6,9H,7-8,10-11H2.
What are the key properties of [1-(4-chlorophenyl)-9-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl] trifluoromethanesulfonate?
[1-(4-chlorophenyl)-9-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl] trifluoromethanesulfonate has a molecular weight of 417.84 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-9-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87139257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).