(4-ethylsulfonyl-3,3,4,4-tetrafluorobutyl) 2,2-dimethylpropanoate

C11H18F4O4S — CID 126575306

IUPAC(4-ethylsulfonyl-3,3,4,4-tetrafluorobutyl) 2,2-dimethylpropanoate
SMILESCCS(=O)(=O)C(F)(F)C(F)(F)CCOC(=O)C(C)(C)C
InChIInChI=1S/C11H18F4O4S/c1-5-20(17,18)11(14,15)10(12,13)6-7-19-8(16)9(2,3)4/h5-7H2,1-4H3
InChIKeyHNJOYAQNAIEPCW-UHFFFAOYSA-N
MW322.32 g/mol
LogP2.63
Rot. Bonds6

About (4-ethylsulfonyl-3,3,4,4-tetrafluorobutyl) 2,2-dimethylpropanoate

(4-ethylsulfonyl-3,3,4,4-tetrafluorobutyl) 2,2-dimethylpropanoate (PubChem CID 126575306) has the molecular formula C11H18F4O4S and a molecular weight of 322.32 g/mol. Its IUPAC name is (4-ethylsulfonyl-3,3,4,4-tetrafluorobutyl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(4-ethylsulfonyl-3,3,4,4-tetrafluorobutyl) 2,2-dimethylpropanoate
PubChem CID126575306
Molecular FormulaC11H18F4O4S
Molecular Weight322.32 g/mol
Exact Mass322.09
IUPAC Name(4-ethylsulfonyl-3,3,4,4-tetrafluorobutyl) 2,2-dimethylpropanoate
SMILESCCS(=O)(=O)C(F)(F)C(F)(F)CCOC(=O)C(C)(C)C
InChIInChI=1S/C11H18F4O4S/c1-5-20(17,18)11(14,15)10(12,13)6-7-19-8(16)9(2,3)4/h5-7H2,1-4H3
InChIKeyHNJOYAQNAIEPCW-UHFFFAOYSA-N
XLogP2.63
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-ethylsulfonyl-3,3,4,4-tetrafluorobutyl) 2,2-dimethylpropanoate?
The IUPAC name of (4-ethylsulfonyl-3,3,4,4-tetrafluorobutyl) 2,2-dimethylpropanoate (CID 126575306) is (4-ethylsulfonyl-3,3,4,4-tetrafluorobutyl) 2,2-dimethylpropanoate.
What is the SMILES notation for (4-ethylsulfonyl-3,3,4,4-tetrafluorobutyl) 2,2-dimethylpropanoate?
The canonical SMILES for (4-ethylsulfonyl-3,3,4,4-tetrafluorobutyl) 2,2-dimethylpropanoate is CCS(=O)(=O)C(F)(F)C(F)(F)CCOC(=O)C(C)(C)C.
What is the InChIKey of (4-ethylsulfonyl-3,3,4,4-tetrafluorobutyl) 2,2-dimethylpropanoate?
The InChIKey is HNJOYAQNAIEPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F4O4S/c1-5-20(17,18)11(14,15)10(12,13)6-7-19-8(16)9(2,3)4/h5-7H2,1-4H3.
What are the key properties of (4-ethylsulfonyl-3,3,4,4-tetrafluorobutyl) 2,2-dimethylpropanoate?
(4-ethylsulfonyl-3,3,4,4-tetrafluorobutyl) 2,2-dimethylpropanoate has a molecular weight of 322.32 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylsulfonyl-3,3,4,4-tetrafluorobutyl) 2,2-dimethylpropanoate is sourced from PubChem (CID 126575306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).