dinaphthalen-1-yliodanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

C28H14F17IO3S — CID 22389909

IUPACdinaphthalen-1-yliodanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1ccc2c([I+]c3cccc4ccccc34)cccc2c1
InChIInChI=1S/C20H14I.C8HF17O3S/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;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h1-14H;(H,26,27,28)/q+1;/p-1
InChIKeyHWJRTSXOFZLPEE-UHFFFAOYSA-M
MW880.35 g/mol
LogP6.62
Rot. Bonds9

About dinaphthalen-1-yliodanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

dinaphthalen-1-yliodanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (PubChem CID 22389909) has the molecular formula C28H14F17IO3S and a molecular weight of 880.35 g/mol. Its IUPAC name is dinaphthalen-1-yliodanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.

Molecular Properties

Compound Namedinaphthalen-1-yliodanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
PubChem CID22389909
Molecular FormulaC28H14F17IO3S
Molecular Weight880.35 g/mol
Exact Mass879.94
IUPAC Namedinaphthalen-1-yliodanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1ccc2c([I+]c3cccc4ccccc34)cccc2c1
InChIInChI=1S/C20H14I.C8HF17O3S/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;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h1-14H;(H,26,27,28)/q+1;/p-1
InChIKeyHWJRTSXOFZLPEE-UHFFFAOYSA-M
XLogP6.62
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.35
LogP ≤ 56.62
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'}

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Frequently Asked Questions

What is the IUPAC name of dinaphthalen-1-yliodanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The IUPAC name of dinaphthalen-1-yliodanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (CID 22389909) is dinaphthalen-1-yliodanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.
What is the SMILES notation for dinaphthalen-1-yliodanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The canonical SMILES for dinaphthalen-1-yliodanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate is O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)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;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The InChIKey is HWJRTSXOFZLPEE-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H14I.C8HF17O3S/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;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h1-14H;(H,26,27,28)/q+1;/p-1.
What are the key properties of dinaphthalen-1-yliodanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
dinaphthalen-1-yliodanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate has a molecular weight of 880.35 g/mol, XLogP of 6.62, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dinaphthalen-1-yliodanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate is sourced from PubChem (CID 22389909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).