(9,9,10,10,11,11,12,12,13,13,14,14,14-tridecafluoro-7-iodotetradec-7-en-6-yl) trifluoromethanesulfonate

C15H13F16IO3S — CID 162397467

IUPAC(9,9,10,10,11,11,12,12,13,13,14,14,14-tridecafluoro-7-iodotetradec-7-en-6-yl) trifluoromethanesulfonate
SMILESCCCCCC(OS(=O)(=O)C(F)(F)F)C(I)=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H13F16IO3S/c1-2-3-4-5-8(35-36(33,34)15(29,30)31)7(32)6-9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)28/h6,8H,2-5H2,1H3
InChIKeyDIWXGZAOLDOKAI-UHFFFAOYSA-N
MW704.20 g/mol
LogP7.86
Rot. Bonds12

About (9,9,10,10,11,11,12,12,13,13,14,14,14-tridecafluoro-7-iodotetradec-7-en-6-yl) trifluoromethanesulfonate

(9,9,10,10,11,11,12,12,13,13,14,14,14-tridecafluoro-7-iodotetradec-7-en-6-yl) trifluoromethanesulfonate (PubChem CID 162397467) has the molecular formula C15H13F16IO3S and a molecular weight of 704.20 g/mol. Its IUPAC name is (9,9,10,10,11,11,12,12,13,13,14,14,14-tridecafluoro-7-iodotetradec-7-en-6-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(9,9,10,10,11,11,12,12,13,13,14,14,14-tridecafluoro-7-iodotetradec-7-en-6-yl) trifluoromethanesulfonate
PubChem CID162397467
Molecular FormulaC15H13F16IO3S
Molecular Weight704.20 g/mol
Exact Mass703.94
IUPAC Name(9,9,10,10,11,11,12,12,13,13,14,14,14-tridecafluoro-7-iodotetradec-7-en-6-yl) trifluoromethanesulfonate
SMILESCCCCCC(OS(=O)(=O)C(F)(F)F)C(I)=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H13F16IO3S/c1-2-3-4-5-8(35-36(33,34)15(29,30)31)7(32)6-9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)28/h6,8H,2-5H2,1H3
InChIKeyDIWXGZAOLDOKAI-UHFFFAOYSA-N
XLogP7.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.20
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodohexadec-7-ene
CID 11093095
1-fluorononyl trifluoromethanesulfonate
CID 122369701
9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadecan-6-yl hydrogen sulfate
CID 102212814
9,9,10,10,11,11,12,12,12-nonafluorododecan-6-yl hydrogen sulfate
CID 101133531
1,1,1,2,2,3,3-heptafluoro-5-iodopentadec-4-ene
CID 153324074
sodium 9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadecan-6-yl sulfate
CID 102212813
3-(trifluoromethylsulfonyloxy)heptan-2-yl trifluoromethanesulfonate
CID 89439711
tributyl(trifluoromethylsulfonyloxy)phosphanium
CID 87465902
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoropentadecan-7-ol
CID 149252552
10-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)octadecanoic acid
CID 15142415
3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methylidenetetradecanoic acid
CID 87338330
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane;octanoic acid
CID 87266081

Frequently Asked Questions

What is the IUPAC name of (9,9,10,10,11,11,12,12,13,13,14,14,14-tridecafluoro-7-iodotetradec-7-en-6-yl) trifluoromethanesulfonate?
The IUPAC name of (9,9,10,10,11,11,12,12,13,13,14,14,14-tridecafluoro-7-iodotetradec-7-en-6-yl) trifluoromethanesulfonate (CID 162397467) is (9,9,10,10,11,11,12,12,13,13,14,14,14-tridecafluoro-7-iodotetradec-7-en-6-yl) trifluoromethanesulfonate.
What is the SMILES notation for (9,9,10,10,11,11,12,12,13,13,14,14,14-tridecafluoro-7-iodotetradec-7-en-6-yl) trifluoromethanesulfonate?
The canonical SMILES for (9,9,10,10,11,11,12,12,13,13,14,14,14-tridecafluoro-7-iodotetradec-7-en-6-yl) trifluoromethanesulfonate is CCCCCC(OS(=O)(=O)C(F)(F)F)C(I)=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (9,9,10,10,11,11,12,12,13,13,14,14,14-tridecafluoro-7-iodotetradec-7-en-6-yl) trifluoromethanesulfonate?
The InChIKey is DIWXGZAOLDOKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F16IO3S/c1-2-3-4-5-8(35-36(33,34)15(29,30)31)7(32)6-9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)28/h6,8H,2-5H2,1H3.
What are the key properties of (9,9,10,10,11,11,12,12,13,13,14,14,14-tridecafluoro-7-iodotetradec-7-en-6-yl) trifluoromethanesulfonate?
(9,9,10,10,11,11,12,12,13,13,14,14,14-tridecafluoro-7-iodotetradec-7-en-6-yl) trifluoromethanesulfonate has a molecular weight of 704.20 g/mol, XLogP of 7.86, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9,9,10,10,11,11,12,12,13,13,14,14,14-tridecafluoro-7-iodotetradec-7-en-6-yl) trifluoromethanesulfonate is sourced from PubChem (CID 162397467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).