3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl methanesulfonate

C9H7F13O3S — CID 15343311

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl methanesulfonate
SMILESCS(=O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H7F13O3S/c1-26(23,24)25-3-2-4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h2-3H2,1H3
InChIKeyFYYKNAPCRXPWEY-UHFFFAOYSA-N
MW442.19 g/mol
LogP4.09
Rot. Bonds8

About 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl methanesulfonate

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl methanesulfonate (PubChem CID 15343311) has the molecular formula C9H7F13O3S and a molecular weight of 442.19 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl methanesulfonate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl methanesulfonate
PubChem CID15343311
Molecular FormulaC9H7F13O3S
Molecular Weight442.19 g/mol
Exact Mass441.99
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl methanesulfonate
SMILESCS(=O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H7F13O3S/c1-26(23,24)25-3-2-4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h2-3H2,1H3
InChIKeyFYYKNAPCRXPWEY-UHFFFAOYSA-N
XLogP4.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.19
LogP ≤ 54.09
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'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl methanesulfonate?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl methanesulfonate (CID 15343311) is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl methanesulfonate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl methanesulfonate?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl methanesulfonate is CS(=O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl methanesulfonate?
The InChIKey is FYYKNAPCRXPWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F13O3S/c1-26(23,24)25-3-2-4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h2-3H2,1H3.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl methanesulfonate?
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl methanesulfonate has a molecular weight of 442.19 g/mol, XLogP of 4.09, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl methanesulfonate is sourced from PubChem (CID 15343311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).