2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl trifluoromethanesulfonate

C10H2F20O3S — CID 15851584

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl trifluoromethanesulfonate
SMILESO=S(=O)(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H2F20O3S/c11-2(12,1-33-34(31,32)10(28,29)30)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)27/h1H2
InChIKeyMSULVPQJGOLHLN-UHFFFAOYSA-N
MW582.15 g/mol
LogP5.86
Rot. Bonds9

About 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl trifluoromethanesulfonate

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl trifluoromethanesulfonate (PubChem CID 15851584) has the molecular formula C10H2F20O3S and a molecular weight of 582.15 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl trifluoromethanesulfonate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl trifluoromethanesulfonate
PubChem CID15851584
Molecular FormulaC10H2F20O3S
Molecular Weight582.15 g/mol
Exact Mass581.94
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl trifluoromethanesulfonate
SMILESO=S(=O)(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H2F20O3S/c11-2(12,1-33-34(31,32)10(28,29)30)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)27/h1H2
InChIKeyMSULVPQJGOLHLN-UHFFFAOYSA-N
XLogP5.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.15
LogP ≤ 55.86
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 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl trifluoromethanesulfonate?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl trifluoromethanesulfonate (CID 15851584) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl trifluoromethanesulfonate.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl trifluoromethanesulfonate?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl trifluoromethanesulfonate is O=S(=O)(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl trifluoromethanesulfonate?
The InChIKey is MSULVPQJGOLHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H2F20O3S/c11-2(12,1-33-34(31,32)10(28,29)30)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)27/h1H2.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl trifluoromethanesulfonate?
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl trifluoromethanesulfonate has a molecular weight of 582.15 g/mol, XLogP of 5.86, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl trifluoromethanesulfonate is sourced from PubChem (CID 15851584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).