(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium;4-(trifluoromethyl)benzenesulfonate

C29H16F3IO7S — CID 23054318

IUPAC(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium;4-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(C(F)(F)F)cc1.O=c1ccc2ccc([I+]c3ccc4oc5ccccc5c(=O)c4c3)cc2o1
InChIInChI=1S/C22H12IO4.C7H5F3O3S/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;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h1-12H;1-4H,(H,11,12,13)/q+1;/p-1
InChIKeyQUXMBZGRARAVRF-UHFFFAOYSA-M
MW692.41 g/mol
LogP2.79
Rot. Bonds3

About (2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium;4-(trifluoromethyl)benzenesulfonate

(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium;4-(trifluoromethyl)benzenesulfonate (PubChem CID 23054318) has the molecular formula C29H16F3IO7S and a molecular weight of 692.41 g/mol. Its IUPAC name is (2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium;4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium;4-(trifluoromethyl)benzenesulfonate
PubChem CID23054318
Molecular FormulaC29H16F3IO7S
Molecular Weight692.41 g/mol
Exact Mass691.96
IUPAC Name(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium;4-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(C(F)(F)F)cc1.O=c1ccc2ccc([I+]c3ccc4oc5ccccc5c(=O)c4c3)cc2o1
InChIInChI=1S/C22H12IO4.C7H5F3O3S/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;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h1-12H;1-4H,(H,11,12,13)/q+1;/p-1
InChIKeyQUXMBZGRARAVRF-UHFFFAOYSA-M
XLogP2.79
TPSA117.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.41
LogP ≤ 52.79
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'}

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Related Compounds

Phenyl 2-[(phenylsulfonyl)oxy]benzoate
CID 1615034
4-[3-(4-Fluorophenyl)-4-oxochromen-2-yl]benzenesulfonamide
CID 18324937
4-[3-(2-Fluorophenyl)-4-oxochromen-2-yl]benzenesulfonamide
CID 18324995
[2-[(4-Oxo-2-phenylchromen-3-yl)methyl]phenyl] 4-methylbenzenesulfonate
CID 177645981
Tosyloxyflavone
CID 2728772
3-(3,5-Difluorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one
CID 9909584
3-(3,4-Difluorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one
CID 18324888
3-(2,4-Difluorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one
CID 18324890
4-[6-Fluoro-3-(4-fluorophenyl)-4-oxochromen-2-yl]benzenesulfonamide
CID 18324900
2-(4-Methylsulfonylphenyl)-3-[4-(trifluoromethoxy)phenyl]chromen-4-one
CID 18324904
4-[3-(3,4-Difluorophenyl)-4-oxochromen-2-yl]benzenesulfonamide
CID 18324910
4-[6-Fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]benzenesulfonamide
CID 18324911

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium;4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of (2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium;4-(trifluoromethyl)benzenesulfonate (CID 23054318) is (2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium;4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for (2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium;4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for (2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium;4-(trifluoromethyl)benzenesulfonate is O=S(=O)([O-])c1ccc(C(F)(F)F)cc1.O=c1ccc2ccc([I+]c3ccc4oc5ccccc5c(=O)c4c3)cc2o1.
What is the InChIKey of (2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium;4-(trifluoromethyl)benzenesulfonate?
The InChIKey is QUXMBZGRARAVRF-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H12IO4.C7H5F3O3S/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;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h1-12H;1-4H,(H,11,12,13)/q+1;/p-1.
What are the key properties of (2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium;4-(trifluoromethyl)benzenesulfonate?
(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium;4-(trifluoromethyl)benzenesulfonate has a molecular weight of 692.41 g/mol, XLogP of 2.79, 3 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;4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 23054318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).