(4,4,5,5,5-pentafluoro-3-methylpentyl) methanesulfonate

C7H11F5O3S — CID 59378449

IUPAC(4,4,5,5,5-pentafluoro-3-methylpentyl) methanesulfonate
SMILESCC(CCOS(C)(=O)=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H11F5O3S/c1-5(3-4-15-16(2,13)14)6(8,9)7(10,11)12/h5H,3-4H2,1-2H3
InChIKeyLHFWDHCOOIDASE-UHFFFAOYSA-N
MW270.22 g/mol
LogP2.19
Rot. Bonds5

About (4,4,5,5,5-pentafluoro-3-methylpentyl) methanesulfonate

(4,4,5,5,5-pentafluoro-3-methylpentyl) methanesulfonate (PubChem CID 59378449) has the molecular formula C7H11F5O3S and a molecular weight of 270.22 g/mol. Its IUPAC name is (4,4,5,5,5-pentafluoro-3-methylpentyl) methanesulfonate.

Molecular Properties

Compound Name(4,4,5,5,5-pentafluoro-3-methylpentyl) methanesulfonate
PubChem CID59378449
Molecular FormulaC7H11F5O3S
Molecular Weight270.22 g/mol
Exact Mass270.03
IUPAC Name(4,4,5,5,5-pentafluoro-3-methylpentyl) methanesulfonate
SMILESCC(CCOS(C)(=O)=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H11F5O3S/c1-5(3-4-15-16(2,13)14)6(8,9)7(10,11)12/h5H,3-4H2,1-2H3
InChIKeyLHFWDHCOOIDASE-UHFFFAOYSA-N
XLogP2.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.22
LogP ≤ 52.19
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 (4,4,5,5,5-pentafluoro-3-methylpentyl) methanesulfonate?
The IUPAC name of (4,4,5,5,5-pentafluoro-3-methylpentyl) methanesulfonate (CID 59378449) is (4,4,5,5,5-pentafluoro-3-methylpentyl) methanesulfonate.
What is the SMILES notation for (4,4,5,5,5-pentafluoro-3-methylpentyl) methanesulfonate?
The canonical SMILES for (4,4,5,5,5-pentafluoro-3-methylpentyl) methanesulfonate is CC(CCOS(C)(=O)=O)C(F)(F)C(F)(F)F.
What is the InChIKey of (4,4,5,5,5-pentafluoro-3-methylpentyl) methanesulfonate?
The InChIKey is LHFWDHCOOIDASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F5O3S/c1-5(3-4-15-16(2,13)14)6(8,9)7(10,11)12/h5H,3-4H2,1-2H3.
What are the key properties of (4,4,5,5,5-pentafluoro-3-methylpentyl) methanesulfonate?
(4,4,5,5,5-pentafluoro-3-methylpentyl) methanesulfonate has a molecular weight of 270.22 g/mol, XLogP of 2.19, 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-pentafluoro-3-methylpentyl) methanesulfonate is sourced from PubChem (CID 59378449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).