7,7,8,8,8-pentafluorooctyl methanesulfonate

C9H15F5O3S — CID 18544009

IUPAC7,7,8,8,8-pentafluorooctyl methanesulfonate
SMILESCS(=O)(=O)OCCCCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C9H15F5O3S/c1-18(15,16)17-7-5-3-2-4-6-8(10,11)9(12,13)14/h2-7H2,1H3
InChIKeySYMNELLYSPRDOL-UHFFFAOYSA-N
MW298.27 g/mol
LogP3.11
Rot. Bonds8

About 7,7,8,8,8-pentafluorooctyl methanesulfonate

7,7,8,8,8-pentafluorooctyl methanesulfonate (PubChem CID 18544009) has the molecular formula C9H15F5O3S and a molecular weight of 298.27 g/mol. Its IUPAC name is 7,7,8,8,8-pentafluorooctyl methanesulfonate.

Molecular Properties

Compound Name7,7,8,8,8-pentafluorooctyl methanesulfonate
PubChem CID18544009
Molecular FormulaC9H15F5O3S
Molecular Weight298.27 g/mol
Exact Mass298.07
IUPAC Name7,7,8,8,8-pentafluorooctyl methanesulfonate
SMILESCS(=O)(=O)OCCCCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C9H15F5O3S/c1-18(15,16)17-7-5-3-2-4-6-8(10,11)9(12,13)14/h2-7H2,1H3
InChIKeySYMNELLYSPRDOL-UHFFFAOYSA-N
XLogP3.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 53.11
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 7,7,8,8,8-pentafluorooctyl methanesulfonate?
The IUPAC name of 7,7,8,8,8-pentafluorooctyl methanesulfonate (CID 18544009) is 7,7,8,8,8-pentafluorooctyl methanesulfonate.
What is the SMILES notation for 7,7,8,8,8-pentafluorooctyl methanesulfonate?
The canonical SMILES for 7,7,8,8,8-pentafluorooctyl methanesulfonate is CS(=O)(=O)OCCCCCCC(F)(F)C(F)(F)F.
What is the InChIKey of 7,7,8,8,8-pentafluorooctyl methanesulfonate?
The InChIKey is SYMNELLYSPRDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F5O3S/c1-18(15,16)17-7-5-3-2-4-6-8(10,11)9(12,13)14/h2-7H2,1H3.
What are the key properties of 7,7,8,8,8-pentafluorooctyl methanesulfonate?
7,7,8,8,8-pentafluorooctyl methanesulfonate has a molecular weight of 298.27 g/mol, XLogP of 3.11, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,8,8,8-pentafluorooctyl methanesulfonate is sourced from PubChem (CID 18544009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).