1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-pentadecafluorooctyl trifluoromethanesulfonate

C9H2F18O3S — CID 19428681

IUPAC1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-pentadecafluorooctyl trifluoromethanesulfonate
SMILESO=S(=O)(OC(F)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
InChIInChI=1S/C9H2F18O3S/c10-1(11)3(13,14)5(17,18)7(21,22)8(23,24)6(19,20)4(15,16)2(12)30-31(28,29)9(25,26)27/h1-2H
InChIKeyDZIRPCGHTOWDJF-UHFFFAOYSA-N
MW532.14 g/mol
LogP5.23
Rot. Bonds9

About 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-pentadecafluorooctyl trifluoromethanesulfonate

1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-pentadecafluorooctyl trifluoromethanesulfonate (PubChem CID 19428681) has the molecular formula C9H2F18O3S and a molecular weight of 532.14 g/mol. Its IUPAC name is 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-pentadecafluorooctyl trifluoromethanesulfonate.

Molecular Properties

Compound Name1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-pentadecafluorooctyl trifluoromethanesulfonate
PubChem CID19428681
Molecular FormulaC9H2F18O3S
Molecular Weight532.14 g/mol
Exact Mass531.94
IUPAC Name1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-pentadecafluorooctyl trifluoromethanesulfonate
SMILESO=S(=O)(OC(F)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
InChIInChI=1S/C9H2F18O3S/c10-1(11)3(13,14)5(17,18)7(21,22)8(23,24)6(19,20)4(15,16)2(12)30-31(28,29)9(25,26)27/h1-2H
InChIKeyDZIRPCGHTOWDJF-UHFFFAOYSA-N
XLogP5.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.14
LogP ≤ 55.23
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 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-pentadecafluorooctyl trifluoromethanesulfonate?
The IUPAC name of 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-pentadecafluorooctyl trifluoromethanesulfonate (CID 19428681) is 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-pentadecafluorooctyl trifluoromethanesulfonate.
What is the SMILES notation for 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-pentadecafluorooctyl trifluoromethanesulfonate?
The canonical SMILES for 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-pentadecafluorooctyl 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)C(F)F)C(F)(F)F.
What is the InChIKey of 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-pentadecafluorooctyl trifluoromethanesulfonate?
The InChIKey is DZIRPCGHTOWDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2F18O3S/c10-1(11)3(13,14)5(17,18)7(21,22)8(23,24)6(19,20)4(15,16)2(12)30-31(28,29)9(25,26)27/h1-2H.
What are the key properties of 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-pentadecafluorooctyl trifluoromethanesulfonate?
1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-pentadecafluorooctyl trifluoromethanesulfonate has a molecular weight of 532.14 g/mol, XLogP of 5.23, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-pentadecafluorooctyl trifluoromethanesulfonate is sourced from PubChem (CID 19428681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).