1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(9-oxoxanthen-2-yl)-phenyliodanium

C23H12F9IO5S — CID 23054121

IUPAC1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(9-oxoxanthen-2-yl)-phenyliodanium
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=c1c2ccccc2oc2ccc([I+]c3ccccc3)cc12
InChIInChI=1S/C19H12IO2.C4HF9O3S/c21-19-15-8-4-5-9-17(15)22-18-11-10-14(12-16(18)19)20-13-6-2-1-3-7-13;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
InChIKeyFWRKPIPYXRJDIW-UHFFFAOYSA-M
MW698.30 g/mol
LogP3.03
Rot. Bonds5

About 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(9-oxoxanthen-2-yl)-phenyliodanium

1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(9-oxoxanthen-2-yl)-phenyliodanium (PubChem CID 23054121) has the molecular formula C23H12F9IO5S and a molecular weight of 698.30 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(9-oxoxanthen-2-yl)-phenyliodanium.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(9-oxoxanthen-2-yl)-phenyliodanium
PubChem CID23054121
Molecular FormulaC23H12F9IO5S
Molecular Weight698.30 g/mol
Exact Mass697.93
IUPAC Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(9-oxoxanthen-2-yl)-phenyliodanium
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=c1c2ccccc2oc2ccc([I+]c3ccccc3)cc12
InChIInChI=1S/C19H12IO2.C4HF9O3S/c21-19-15-8-4-5-9-17(15)22-18-11-10-14(12-16(18)19)20-13-6-2-1-3-7-13;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
InChIKeyFWRKPIPYXRJDIW-UHFFFAOYSA-M
XLogP3.03
TPSA87.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.30
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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;(9-oxoxanthen-2-yl)-phenyliodanium?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(9-oxoxanthen-2-yl)-phenyliodanium (CID 23054121) is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(9-oxoxanthen-2-yl)-phenyliodanium.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(9-oxoxanthen-2-yl)-phenyliodanium?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(9-oxoxanthen-2-yl)-phenyliodanium is O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=c1c2ccccc2oc2ccc([I+]c3ccccc3)cc12.
What is the InChIKey of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(9-oxoxanthen-2-yl)-phenyliodanium?
The InChIKey is FWRKPIPYXRJDIW-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H12IO2.C4HF9O3S/c21-19-15-8-4-5-9-17(15)22-18-11-10-14(12-16(18)19)20-13-6-2-1-3-7-13;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;(9-oxoxanthen-2-yl)-phenyliodanium?
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(9-oxoxanthen-2-yl)-phenyliodanium has a molecular weight of 698.30 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(9-oxoxanthen-2-yl)-phenyliodanium is sourced from PubChem (CID 23054121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).