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

C14H10F3IO4S — CID 71543609

IUPAC4-methoxy-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;trifluoromethanesulfonate
SMILESCOc1ccc2c(c1)-c1ccccc1[I+]2.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H10IO.CHF3O3S/c1-15-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14-13;2-1(3,4)8(5,6)7/h2-8H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyBMYDYUOMKZYAMN-UHFFFAOYSA-M
MW458.20 g/mol
LogP-0.14
Rot. Bonds1

About 4-methoxy-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;trifluoromethanesulfonate

4-methoxy-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;trifluoromethanesulfonate (PubChem CID 71543609) has the molecular formula C14H10F3IO4S and a molecular weight of 458.20 g/mol. Its IUPAC name is 4-methoxy-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;trifluoromethanesulfonate.

Molecular Properties

Compound Name4-methoxy-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;trifluoromethanesulfonate
PubChem CID71543609
Molecular FormulaC14H10F3IO4S
Molecular Weight458.20 g/mol
Exact Mass457.93
IUPAC Name4-methoxy-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;trifluoromethanesulfonate
SMILESCOc1ccc2c(c1)-c1ccccc1[I+]2.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H10IO.CHF3O3S/c1-15-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14-13;2-1(3,4)8(5,6)7/h2-8H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyBMYDYUOMKZYAMN-UHFFFAOYSA-M
XLogP-0.14
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.20
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-methoxy-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;trifluoromethanesulfonate?
The IUPAC name of 4-methoxy-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;trifluoromethanesulfonate (CID 71543609) is 4-methoxy-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;trifluoromethanesulfonate.
What is the SMILES notation for 4-methoxy-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;trifluoromethanesulfonate?
The canonical SMILES for 4-methoxy-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;trifluoromethanesulfonate is COc1ccc2c(c1)-c1ccccc1[I+]2.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 4-methoxy-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;trifluoromethanesulfonate?
The InChIKey is BMYDYUOMKZYAMN-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H10IO.CHF3O3S/c1-15-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14-13;2-1(3,4)8(5,6)7/h2-8H,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 4-methoxy-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;trifluoromethanesulfonate?
4-methoxy-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;trifluoromethanesulfonate has a molecular weight of 458.20 g/mol, XLogP of -0.14, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;trifluoromethanesulfonate is sourced from PubChem (CID 71543609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).