(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium;trifluoromethanesulfonate

C23H12F3IO7S — CID 23035019

IUPAC(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.O=c1ccc2ccc([I+]c3ccc4oc5ccccc5c(=O)c4c3)cc2o1
InChIInChI=1S/C22H12IO4.CHF3O3S/c24-21-10-6-13-5-7-15(12-20(13)27-21)23-14-8-9-19-17(11-14)22(25)16-3-1-2-4-18(16)26-19;2-1(3,4)8(5,6)7/h1-12H;(H,5,6,7)/q+1;/p-1
InChIKeyBBHJDYBUAUFZEH-UHFFFAOYSA-M
MW616.31 g/mol
LogP1.23
Rot. Bonds2

About (2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium;trifluoromethanesulfonate

(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium;trifluoromethanesulfonate (PubChem CID 23035019) has the molecular formula C23H12F3IO7S and a molecular weight of 616.31 g/mol. Its IUPAC name is (2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium;trifluoromethanesulfonate
PubChem CID23035019
Molecular FormulaC23H12F3IO7S
Molecular Weight616.31 g/mol
Exact Mass615.93
IUPAC Name(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.O=c1ccc2ccc([I+]c3ccc4oc5ccccc5c(=O)c4c3)cc2o1
InChIInChI=1S/C22H12IO4.CHF3O3S/c24-21-10-6-13-5-7-15(12-20(13)27-21)23-14-8-9-19-17(11-14)22(25)16-3-1-2-4-18(16)26-19;2-1(3,4)8(5,6)7/h1-12H;(H,5,6,7)/q+1;/p-1
InChIKeyBBHJDYBUAUFZEH-UHFFFAOYSA-M
XLogP1.23
TPSA117.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.31
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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 (2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium;trifluoromethanesulfonate?
The IUPAC name of (2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium;trifluoromethanesulfonate (CID 23035019) is (2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium;trifluoromethanesulfonate.
What is the SMILES notation for (2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium;trifluoromethanesulfonate?
The canonical SMILES for (2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium;trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.O=c1ccc2ccc([I+]c3ccc4oc5ccccc5c(=O)c4c3)cc2o1.
What is the InChIKey of (2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium;trifluoromethanesulfonate?
The InChIKey is BBHJDYBUAUFZEH-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H12IO4.CHF3O3S/c24-21-10-6-13-5-7-15(12-20(13)27-21)23-14-8-9-19-17(11-14)22(25)16-3-1-2-4-18(16)26-19;2-1(3,4)8(5,6)7/h1-12H;(H,5,6,7)/q+1;/p-1.
What are the key properties of (2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium;trifluoromethanesulfonate?
(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium;trifluoromethanesulfonate has a molecular weight of 616.31 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium;trifluoromethanesulfonate is sourced from PubChem (CID 23035019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).