1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium

C26H12F9IO7S — CID 23054209

IUPAC1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=c1ccc2ccc([I+]c3ccc4oc5ccccc5c(=O)c4c3)cc2o1
InChIInChI=1S/C22H12IO4.C4HF9O3S/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;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-12H;(H,14,15,16)/q+1;/p-1
InChIKeyKTOPLOBUMMKRSV-UHFFFAOYSA-M
MW766.33 g/mol
LogP3.14
Rot. Bonds5

About 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium

1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium (PubChem CID 23054209) has the molecular formula C26H12F9IO7S and a molecular weight of 766.33 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium
PubChem CID23054209
Molecular FormulaC26H12F9IO7S
Molecular Weight766.33 g/mol
Exact Mass765.92
IUPAC Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=c1ccc2ccc([I+]c3ccc4oc5ccccc5c(=O)c4c3)cc2o1
InChIInChI=1S/C22H12IO4.C4HF9O3S/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;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-12H;(H,14,15,16)/q+1;/p-1
InChIKeyKTOPLOBUMMKRSV-UHFFFAOYSA-M
XLogP3.14
TPSA117.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500766.33
LogP ≤ 53.14
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': 'Perfluorinated_chain', '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 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium (CID 23054209) is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium is O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=c1ccc2ccc([I+]c3ccc4oc5ccccc5c(=O)c4c3)cc2o1.
What is the InChIKey of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium?
The InChIKey is KTOPLOBUMMKRSV-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H12IO4.C4HF9O3S/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;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-12H;(H,14,15,16)/q+1;/p-1.
What are the key properties of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium?
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium has a molecular weight of 766.33 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium is sourced from PubChem (CID 23054209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).