5,5,6,6,7,7,8,8,8-nonafluorooctyl methanesulfonate

C9H11F9O3S — CID 12015788

IUPAC5,5,6,6,7,7,8,8,8-nonafluorooctyl methanesulfonate
SMILESCS(=O)(=O)OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H11F9O3S/c1-22(19,20)21-5-3-2-4-6(10,11)7(12,13)8(14,15)9(16,17)18/h2-5H2,1H3
InChIKeyCCAPFNOJHQHUJX-UHFFFAOYSA-N
MW370.23 g/mol
LogP3.60
Rot. Bonds8

About 5,5,6,6,7,7,8,8,8-nonafluorooctyl methanesulfonate

5,5,6,6,7,7,8,8,8-nonafluorooctyl methanesulfonate (PubChem CID 12015788) has the molecular formula C9H11F9O3S and a molecular weight of 370.23 g/mol. Its IUPAC name is 5,5,6,6,7,7,8,8,8-nonafluorooctyl methanesulfonate.

Molecular Properties

Compound Name5,5,6,6,7,7,8,8,8-nonafluorooctyl methanesulfonate
PubChem CID12015788
Molecular FormulaC9H11F9O3S
Molecular Weight370.23 g/mol
Exact Mass370.03
IUPAC Name5,5,6,6,7,7,8,8,8-nonafluorooctyl methanesulfonate
SMILESCS(=O)(=O)OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H11F9O3S/c1-22(19,20)21-5-3-2-4-6(10,11)7(12,13)8(14,15)9(16,17)18/h2-5H2,1H3
InChIKeyCCAPFNOJHQHUJX-UHFFFAOYSA-N
XLogP3.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.23
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 5,5,6,6,7,7,8,8,8-nonafluorooctyl methanesulfonate?
The IUPAC name of 5,5,6,6,7,7,8,8,8-nonafluorooctyl methanesulfonate (CID 12015788) is 5,5,6,6,7,7,8,8,8-nonafluorooctyl methanesulfonate.
What is the SMILES notation for 5,5,6,6,7,7,8,8,8-nonafluorooctyl methanesulfonate?
The canonical SMILES for 5,5,6,6,7,7,8,8,8-nonafluorooctyl methanesulfonate is CS(=O)(=O)OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 5,5,6,6,7,7,8,8,8-nonafluorooctyl methanesulfonate?
The InChIKey is CCAPFNOJHQHUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F9O3S/c1-22(19,20)21-5-3-2-4-6(10,11)7(12,13)8(14,15)9(16,17)18/h2-5H2,1H3.
What are the key properties of 5,5,6,6,7,7,8,8,8-nonafluorooctyl methanesulfonate?
5,5,6,6,7,7,8,8,8-nonafluorooctyl methanesulfonate has a molecular weight of 370.23 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6,6,7,7,8,8,8-nonafluorooctyl methanesulfonate is sourced from PubChem (CID 12015788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).