[(11S)-13-oxo-1-phenyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl] trifluoromethanesulfonate

C22H21F3O4S — CID 88951845

IUPAC[(11S)-13-oxo-1-phenyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl] trifluoromethanesulfonate
SMILESO=C1CCC2(c3ccccc3)c3ccc(OS(=O)(=O)C(F)(F)F)cc3CCC[C@H]2C1
InChIInChI=1S/C22H21F3O4S/c23-22(24,25)30(27,28)29-19-9-10-20-15(13-19)5-4-8-17-14-18(26)11-12-21(17,20)16-6-2-1-3-7-16/h1-3,6-7,9-10,13,17H,4-5,8,11-12,14H2/t17-,21?/m0/s1
InChIKeyQADSPFKYFRMDMA-PBVYKCSPSA-N
MW438.47 g/mol
LogP4.91
Rot. Bonds3

About [(11S)-13-oxo-1-phenyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl] trifluoromethanesulfonate

[(11S)-13-oxo-1-phenyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl] trifluoromethanesulfonate (PubChem CID 88951845) has the molecular formula C22H21F3O4S and a molecular weight of 438.47 g/mol. Its IUPAC name is [(11S)-13-oxo-1-phenyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(11S)-13-oxo-1-phenyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl] trifluoromethanesulfonate
PubChem CID88951845
Molecular FormulaC22H21F3O4S
Molecular Weight438.47 g/mol
Exact Mass438.11
IUPAC Name[(11S)-13-oxo-1-phenyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl] trifluoromethanesulfonate
SMILESO=C1CCC2(c3ccccc3)c3ccc(OS(=O)(=O)C(F)(F)F)cc3CCC[C@H]2C1
InChIInChI=1S/C22H21F3O4S/c23-22(24,25)30(27,28)29-19-9-10-20-15(13-19)5-4-8-17-14-18(26)11-12-21(17,20)16-6-2-1-3-7-16/h1-3,6-7,9-10,13,17H,4-5,8,11-12,14H2/t17-,21?/m0/s1
InChIKeyQADSPFKYFRMDMA-PBVYKCSPSA-N
XLogP4.91
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 54.91
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 [(11S)-13-oxo-1-phenyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl] trifluoromethanesulfonate?
The IUPAC name of [(11S)-13-oxo-1-phenyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl] trifluoromethanesulfonate (CID 88951845) is [(11S)-13-oxo-1-phenyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl] trifluoromethanesulfonate.
What is the SMILES notation for [(11S)-13-oxo-1-phenyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl] trifluoromethanesulfonate?
The canonical SMILES for [(11S)-13-oxo-1-phenyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl] trifluoromethanesulfonate is O=C1CCC2(c3ccccc3)c3ccc(OS(=O)(=O)C(F)(F)F)cc3CCC[C@H]2C1.
What is the InChIKey of [(11S)-13-oxo-1-phenyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl] trifluoromethanesulfonate?
The InChIKey is QADSPFKYFRMDMA-PBVYKCSPSA-N. The full InChI is InChI=1S/C22H21F3O4S/c23-22(24,25)30(27,28)29-19-9-10-20-15(13-19)5-4-8-17-14-18(26)11-12-21(17,20)16-6-2-1-3-7-16/h1-3,6-7,9-10,13,17H,4-5,8,11-12,14H2/t17-,21?/m0/s1.
What are the key properties of [(11S)-13-oxo-1-phenyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl] trifluoromethanesulfonate?
[(11S)-13-oxo-1-phenyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl] trifluoromethanesulfonate has a molecular weight of 438.47 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(11S)-13-oxo-1-phenyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl] trifluoromethanesulfonate is sourced from PubChem (CID 88951845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).