5-phenyl-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;trifluoromethanesulfonate

C19H12F3IO3S — CID 72708124

IUPAC5-phenyl-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc(-c2ccc3c(c2)[I+]c2ccccc2-3)cc1
InChIInChI=1S/C18H12I.CHF3O3S/c1-2-6-13(7-3-1)14-10-11-16-15-8-4-5-9-17(15)19-18(16)12-14;2-1(3,4)8(5,6)7/h1-12H;(H,5,6,7)/q+1;/p-1
InChIKeyMSKUAHFMOWQZAI-UHFFFAOYSA-M
MW504.27 g/mol
LogP1.51
Rot. Bonds1

About 5-phenyl-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;trifluoromethanesulfonate

5-phenyl-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;trifluoromethanesulfonate (PubChem CID 72708124) has the molecular formula C19H12F3IO3S and a molecular weight of 504.27 g/mol. Its IUPAC name is 5-phenyl-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;trifluoromethanesulfonate.

Molecular Properties

Compound Name5-phenyl-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;trifluoromethanesulfonate
PubChem CID72708124
Molecular FormulaC19H12F3IO3S
Molecular Weight504.27 g/mol
Exact Mass503.95
IUPAC Name5-phenyl-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc(-c2ccc3c(c2)[I+]c2ccccc2-3)cc1
InChIInChI=1S/C18H12I.CHF3O3S/c1-2-6-13(7-3-1)14-10-11-16-15-8-4-5-9-17(15)19-18(16)12-14;2-1(3,4)8(5,6)7/h1-12H;(H,5,6,7)/q+1;/p-1
InChIKeyMSKUAHFMOWQZAI-UHFFFAOYSA-M
XLogP1.51
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.27
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;trifluoromethanesulfonate?
The IUPAC name of 5-phenyl-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;trifluoromethanesulfonate (CID 72708124) is 5-phenyl-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;trifluoromethanesulfonate.
What is the SMILES notation for 5-phenyl-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;trifluoromethanesulfonate?
The canonical SMILES for 5-phenyl-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.c1ccc(-c2ccc3c(c2)[I+]c2ccccc2-3)cc1.
What is the InChIKey of 5-phenyl-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;trifluoromethanesulfonate?
The InChIKey is MSKUAHFMOWQZAI-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H12I.CHF3O3S/c1-2-6-13(7-3-1)14-10-11-16-15-8-4-5-9-17(15)19-18(16)12-14;2-1(3,4)8(5,6)7/h1-12H;(H,5,6,7)/q+1;/p-1.
What are the key properties of 5-phenyl-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;trifluoromethanesulfonate?
5-phenyl-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;trifluoromethanesulfonate has a molecular weight of 504.27 g/mol, XLogP of 1.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;trifluoromethanesulfonate is sourced from PubChem (CID 72708124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).