Methyl 5,5,6,6,6-pentafluoro-2-(3,3,4,4,5,5,5-heptafluoropentylsulfonyl)hexanoate

HCID 57788343

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: COC(=O)C(CCC(F)(F)C(F)(F)F)S(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)F
InChIKey: ADZRSDFSFITYDQ-UHFFFAOYSA-N
Molecular formula: C12H12F12O4S
Average molar mass: 480.27 g/mol
Monoisotopic mass: 480.026468

Names & identifiers

Preferred name: Methyl 5,5,6,6,6-pentafluoro-2-(3,3,4,4,5,5,5-heptafluoropentylsulfonyl)hexanoate
IUPAC: methyl 5,5,6,6,6-pentafluoro-2-(3,3,4,4,5,5,5-heptafluoropentylsulfonyl)hexanoate

Names & synonyms

SCHEMBL2432339ADZRSDFSFITYDQ-UHFFFAOYSA-Nmethyl 5,5,6,6,6-pentafluoro-2-(3,3,4,4,5,5,5-heptafluoropentylsulfonyl)hexanoate

Database identifiers

PubChem CID: 57788343

Properties

Computed structural properties

XLogP: 4.9
Topological polar surface area: 68.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 16
Rotatable bonds: 10
Heavy atoms: 29
Formal charge: 0
Complexity: 674

Related reactions

3 records

New reaction record

HRID 165696 reaction equation

HRID 165696As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 281553 reaction equation

HRID 281553As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 806685 reaction equation

HRID 806685As productTest data from https://doi.org/10.1039/C8SC04228D

Compound notes

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