8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;trifluoromethanesulfonate

C13H8F3IO3S — CID 72793487

IUPAC8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc2c(c1)[I+]c1ccccc1-2
InChIInChI=1S/C12H8I.CHF3O3S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;2-1(3,4)8(5,6)7/h1-8H;(H,5,6,7)/q+1;/p-1
InChIKeyHATWJVPOUUOKSM-UHFFFAOYSA-M
MW428.17 g/mol
LogP-0.15
Rot. Bonds

About 8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;trifluoromethanesulfonate

8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;trifluoromethanesulfonate (PubChem CID 72793487) has the molecular formula C13H8F3IO3S and a molecular weight of 428.17 g/mol. Its IUPAC name is 8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;trifluoromethanesulfonate.

Molecular Properties

Compound Name8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;trifluoromethanesulfonate
PubChem CID72793487
Molecular FormulaC13H8F3IO3S
Molecular Weight428.17 g/mol
Exact Mass427.92
IUPAC Name8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc2c(c1)[I+]c1ccccc1-2
InChIInChI=1S/C12H8I.CHF3O3S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;2-1(3,4)8(5,6)7/h1-8H;(H,5,6,7)/q+1;/p-1
InChIKeyHATWJVPOUUOKSM-UHFFFAOYSA-M
XLogP-0.15
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.17
LogP ≤ 5-0.15
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 8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;trifluoromethanesulfonate?
The IUPAC name of 8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;trifluoromethanesulfonate (CID 72793487) is 8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;trifluoromethanesulfonate.
What is the SMILES notation for 8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;trifluoromethanesulfonate?
The canonical SMILES for 8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.c1ccc2c(c1)[I+]c1ccccc1-2.
What is the InChIKey of 8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;trifluoromethanesulfonate?
The InChIKey is HATWJVPOUUOKSM-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H8I.CHF3O3S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;2-1(3,4)8(5,6)7/h1-8H;(H,5,6,7)/q+1;/p-1.
What are the key properties of 8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;trifluoromethanesulfonate?
8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;trifluoromethanesulfonate has a molecular weight of 428.17 g/mol, XLogP of -0.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;trifluoromethanesulfonate is sourced from PubChem (CID 72793487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).