3,5-bis(trifluoromethyl)benzenesulfonate;(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium

C30H15F6IO7S — CID 23054324

IUPAC3,5-bis(trifluoromethyl)benzenesulfonate;(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium
SMILESO=S(=O)([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=c1ccc2ccc([I+]c3ccc4oc5ccccc5c(=O)c4c3)cc2o1
InChIInChI=1S/C22H12IO4.C8H4F6O3S/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;9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)18(15,16)17/h1-12H;1-3H,(H,15,16,17)/q+1;/p-1
InChIKeyVOUZZHGKXRMOET-UHFFFAOYSA-M
MW760.40 g/mol
LogP3.81
Rot. Bonds3

About 3,5-bis(trifluoromethyl)benzenesulfonate;(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium

3,5-bis(trifluoromethyl)benzenesulfonate;(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium (PubChem CID 23054324) has the molecular formula C30H15F6IO7S and a molecular weight of 760.40 g/mol. Its IUPAC name is 3,5-bis(trifluoromethyl)benzenesulfonate;(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium.

Molecular Properties

Compound Name3,5-bis(trifluoromethyl)benzenesulfonate;(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium
PubChem CID23054324
Molecular FormulaC30H15F6IO7S
Molecular Weight760.40 g/mol
Exact Mass759.95
IUPAC Name3,5-bis(trifluoromethyl)benzenesulfonate;(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium
SMILESO=S(=O)([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=c1ccc2ccc([I+]c3ccc4oc5ccccc5c(=O)c4c3)cc2o1
InChIInChI=1S/C22H12IO4.C8H4F6O3S/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;9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)18(15,16)17/h1-12H;1-3H,(H,15,16,17)/q+1;/p-1
InChIKeyVOUZZHGKXRMOET-UHFFFAOYSA-M
XLogP3.81
TPSA117.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500760.40
LogP ≤ 53.81
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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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(trifluoromethyl)benzenesulfonate;(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium?
The IUPAC name of 3,5-bis(trifluoromethyl)benzenesulfonate;(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium (CID 23054324) is 3,5-bis(trifluoromethyl)benzenesulfonate;(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium.
What is the SMILES notation for 3,5-bis(trifluoromethyl)benzenesulfonate;(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium?
The canonical SMILES for 3,5-bis(trifluoromethyl)benzenesulfonate;(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium is O=S(=O)([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=c1ccc2ccc([I+]c3ccc4oc5ccccc5c(=O)c4c3)cc2o1.
What is the InChIKey of 3,5-bis(trifluoromethyl)benzenesulfonate;(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium?
The InChIKey is VOUZZHGKXRMOET-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H12IO4.C8H4F6O3S/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;9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)18(15,16)17/h1-12H;1-3H,(H,15,16,17)/q+1;/p-1.
What are the key properties of 3,5-bis(trifluoromethyl)benzenesulfonate;(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium?
3,5-bis(trifluoromethyl)benzenesulfonate;(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium has a molecular weight of 760.40 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(trifluoromethyl)benzenesulfonate;(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium is sourced from PubChem (CID 23054324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).