dinaphthalen-1-yliodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C24H14F9IO3S — CID 22389814

IUPACdinaphthalen-1-yliodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1ccc2c([I+]c3cccc4ccccc34)cccc2c1
InChIInChI=1S/C20H14I.C4HF9O3S/c1-3-11-17-15(7-1)9-5-13-19(17)21-20-14-6-10-16-8-2-4-12-18(16)20;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-14H;(H,14,15,16)/q+1;/p-1
InChIKeyJUEXDTDIJICIQY-UHFFFAOYSA-M
MW680.33 g/mol
LogP4.08
Rot. Bonds5

About dinaphthalen-1-yliodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

dinaphthalen-1-yliodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 22389814) has the molecular formula C24H14F9IO3S and a molecular weight of 680.33 g/mol. Its IUPAC name is dinaphthalen-1-yliodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Namedinaphthalen-1-yliodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID22389814
Molecular FormulaC24H14F9IO3S
Molecular Weight680.33 g/mol
Exact Mass679.96
IUPAC Namedinaphthalen-1-yliodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1ccc2c([I+]c3cccc4ccccc34)cccc2c1
InChIInChI=1S/C20H14I.C4HF9O3S/c1-3-11-17-15(7-1)9-5-13-19(17)21-20-14-6-10-16-8-2-4-12-18(16)20;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-14H;(H,14,15,16)/q+1;/p-1
InChIKeyJUEXDTDIJICIQY-UHFFFAOYSA-M
XLogP4.08
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.33
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze dinaphthalen-1-yliodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dinaphthalen-1-yliodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of dinaphthalen-1-yliodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 22389814) is dinaphthalen-1-yliodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for dinaphthalen-1-yliodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for dinaphthalen-1-yliodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1ccc2c([I+]c3cccc4ccccc34)cccc2c1.
What is the InChIKey of dinaphthalen-1-yliodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is JUEXDTDIJICIQY-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H14I.C4HF9O3S/c1-3-11-17-15(7-1)9-5-13-19(17)21-20-14-6-10-16-8-2-4-12-18(16)20;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-14H;(H,14,15,16)/q+1;/p-1.
What are the key properties of dinaphthalen-1-yliodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
dinaphthalen-1-yliodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 680.33 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dinaphthalen-1-yliodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 22389814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).