1,2,2,3,3,4,4,5,5,6,6-undecafluorohexyl trifluoromethanesulfonate

C7H2F14O3S — CID 19428688

IUPAC1,2,2,3,3,4,4,5,5,6,6-undecafluorohexyl trifluoromethanesulfonate
SMILESO=S(=O)(OC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(F)(F)F
InChIInChI=1S/C7H2F14O3S/c8-1(9)3(11,12)5(15,16)6(17,18)4(13,14)2(10)24-25(22,23)7(19,20)21/h1-2H
InChIKeyNRKLAVGAPWBXEG-UHFFFAOYSA-N
MW432.13 g/mol
LogP3.95
Rot. Bonds7

About 1,2,2,3,3,4,4,5,5,6,6-undecafluorohexyl trifluoromethanesulfonate

1,2,2,3,3,4,4,5,5,6,6-undecafluorohexyl trifluoromethanesulfonate (PubChem CID 19428688) has the molecular formula C7H2F14O3S and a molecular weight of 432.13 g/mol. Its IUPAC name is 1,2,2,3,3,4,4,5,5,6,6-undecafluorohexyl trifluoromethanesulfonate.

Molecular Properties

Compound Name1,2,2,3,3,4,4,5,5,6,6-undecafluorohexyl trifluoromethanesulfonate
PubChem CID19428688
Molecular FormulaC7H2F14O3S
Molecular Weight432.13 g/mol
Exact Mass431.95
IUPAC Name1,2,2,3,3,4,4,5,5,6,6-undecafluorohexyl trifluoromethanesulfonate
SMILESO=S(=O)(OC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(F)(F)F
InChIInChI=1S/C7H2F14O3S/c8-1(9)3(11,12)5(15,16)6(17,18)4(13,14)2(10)24-25(22,23)7(19,20)21/h1-2H
InChIKeyNRKLAVGAPWBXEG-UHFFFAOYSA-N
XLogP3.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.13
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 1,2,2,3,3,4,4,5,5,6,6-undecafluorohexyl trifluoromethanesulfonate?
The IUPAC name of 1,2,2,3,3,4,4,5,5,6,6-undecafluorohexyl trifluoromethanesulfonate (CID 19428688) is 1,2,2,3,3,4,4,5,5,6,6-undecafluorohexyl trifluoromethanesulfonate.
What is the SMILES notation for 1,2,2,3,3,4,4,5,5,6,6-undecafluorohexyl trifluoromethanesulfonate?
The canonical SMILES for 1,2,2,3,3,4,4,5,5,6,6-undecafluorohexyl trifluoromethanesulfonate is O=S(=O)(OC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(F)(F)F.
What is the InChIKey of 1,2,2,3,3,4,4,5,5,6,6-undecafluorohexyl trifluoromethanesulfonate?
The InChIKey is NRKLAVGAPWBXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2F14O3S/c8-1(9)3(11,12)5(15,16)6(17,18)4(13,14)2(10)24-25(22,23)7(19,20)21/h1-2H.
What are the key properties of 1,2,2,3,3,4,4,5,5,6,6-undecafluorohexyl trifluoromethanesulfonate?
1,2,2,3,3,4,4,5,5,6,6-undecafluorohexyl trifluoromethanesulfonate has a molecular weight of 432.13 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,3,3,4,4,5,5,6,6-undecafluorohexyl trifluoromethanesulfonate is sourced from PubChem (CID 19428688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).