4,4,5,5,5-pentafluoropentyl methanesulfonate

C6H9F5O3S — CID 12017056

IUPAC4,4,5,5,5-pentafluoropentyl methanesulfonate
SMILESCS(=O)(=O)OCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C6H9F5O3S/c1-15(12,13)14-4-2-3-5(7,8)6(9,10)11/h2-4H2,1H3
InChIKeyMFRVGMDZPRZPDM-UHFFFAOYSA-N
MW256.19 g/mol
LogP1.94
Rot. Bonds5

About 4,4,5,5,5-pentafluoropentyl methanesulfonate

4,4,5,5,5-pentafluoropentyl methanesulfonate (PubChem CID 12017056) has the molecular formula C6H9F5O3S and a molecular weight of 256.19 g/mol. Its IUPAC name is 4,4,5,5,5-pentafluoropentyl methanesulfonate.

Molecular Properties

Compound Name4,4,5,5,5-pentafluoropentyl methanesulfonate
PubChem CID12017056
Molecular FormulaC6H9F5O3S
Molecular Weight256.19 g/mol
Exact Mass256.02
IUPAC Name4,4,5,5,5-pentafluoropentyl methanesulfonate
SMILESCS(=O)(=O)OCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C6H9F5O3S/c1-15(12,13)14-4-2-3-5(7,8)6(9,10)11/h2-4H2,1H3
InChIKeyMFRVGMDZPRZPDM-UHFFFAOYSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.19
LogP ≤ 51.94
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 4,4,5,5,5-pentafluoropentyl methanesulfonate?
The IUPAC name of 4,4,5,5,5-pentafluoropentyl methanesulfonate (CID 12017056) is 4,4,5,5,5-pentafluoropentyl methanesulfonate.
What is the SMILES notation for 4,4,5,5,5-pentafluoropentyl methanesulfonate?
The canonical SMILES for 4,4,5,5,5-pentafluoropentyl methanesulfonate is CS(=O)(=O)OCCCC(F)(F)C(F)(F)F.
What is the InChIKey of 4,4,5,5,5-pentafluoropentyl methanesulfonate?
The InChIKey is MFRVGMDZPRZPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F5O3S/c1-15(12,13)14-4-2-3-5(7,8)6(9,10)11/h2-4H2,1H3.
What are the key properties of 4,4,5,5,5-pentafluoropentyl methanesulfonate?
4,4,5,5,5-pentafluoropentyl methanesulfonate has a molecular weight of 256.19 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,5-pentafluoropentyl methanesulfonate is sourced from PubChem (CID 12017056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).