11-phenyl-17-oxoniatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene;trifluoromethanesulfonate

C23H19F3O4S — CID 44888072

IUPAC11-phenyl-17-oxoniatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc(-c2c3c([o+]c4c2CCc2ccccc2-4)CCC3)cc1
InChIInChI=1S/C22H19O.CHF3O3S/c1-2-8-16(9-3-1)21-18-11-6-12-20(18)23-22-17-10-5-4-7-15(17)13-14-19(21)22;2-1(3,4)8(5,6)7/h1-5,7-10H,6,11-14H2;(H,5,6,7)/q+1;/p-1
InChIKeyKZZQZMSPZAQFRU-UHFFFAOYSA-M
MW448.46 g/mol
LogP5.53
Rot. Bonds1

About 11-phenyl-17-oxoniatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene;trifluoromethanesulfonate

11-phenyl-17-oxoniatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene;trifluoromethanesulfonate (PubChem CID 44888072) has the molecular formula C23H19F3O4S and a molecular weight of 448.46 g/mol. Its IUPAC name is 11-phenyl-17-oxoniatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene;trifluoromethanesulfonate.

Molecular Properties

Compound Name11-phenyl-17-oxoniatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene;trifluoromethanesulfonate
PubChem CID44888072
Molecular FormulaC23H19F3O4S
Molecular Weight448.46 g/mol
Exact Mass448.10
IUPAC Name11-phenyl-17-oxoniatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc(-c2c3c([o+]c4c2CCc2ccccc2-4)CCC3)cc1
InChIInChI=1S/C22H19O.CHF3O3S/c1-2-8-16(9-3-1)21-18-11-6-12-20(18)23-22-17-10-5-4-7-15(17)13-14-19(21)22;2-1(3,4)8(5,6)7/h1-5,7-10H,6,11-14H2;(H,5,6,7)/q+1;/p-1
InChIKeyKZZQZMSPZAQFRU-UHFFFAOYSA-M
XLogP5.53
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.46
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 11-phenyl-17-oxoniatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene;trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 11-phenyl-17-oxoniatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene;trifluoromethanesulfonate?
The IUPAC name of 11-phenyl-17-oxoniatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene;trifluoromethanesulfonate (CID 44888072) is 11-phenyl-17-oxoniatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene;trifluoromethanesulfonate.
What is the SMILES notation for 11-phenyl-17-oxoniatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene;trifluoromethanesulfonate?
The canonical SMILES for 11-phenyl-17-oxoniatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene;trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.c1ccc(-c2c3c([o+]c4c2CCc2ccccc2-4)CCC3)cc1.
What is the InChIKey of 11-phenyl-17-oxoniatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene;trifluoromethanesulfonate?
The InChIKey is KZZQZMSPZAQFRU-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H19O.CHF3O3S/c1-2-8-16(9-3-1)21-18-11-6-12-20(18)23-22-17-10-5-4-7-15(17)13-14-19(21)22;2-1(3,4)8(5,6)7/h1-5,7-10H,6,11-14H2;(H,5,6,7)/q+1;/p-1.
What are the key properties of 11-phenyl-17-oxoniatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene;trifluoromethanesulfonate?
11-phenyl-17-oxoniatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene;trifluoromethanesulfonate has a molecular weight of 448.46 g/mol, XLogP of 5.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-phenyl-17-oxoniatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene;trifluoromethanesulfonate is sourced from PubChem (CID 44888072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).