ethyl 2-(6,6,6-trifluorohex-1-en-3-ylsulfonyl)propanoate

C11H17F3O4S — CID 174552831

IUPACethyl 2-(6,6,6-trifluorohex-1-en-3-ylsulfonyl)propanoate
SMILESC=CC(CCC(F)(F)F)S(=O)(=O)C(C)C(=O)OCC
InChIInChI=1S/C11H17F3O4S/c1-4-9(6-7-11(12,13)14)19(16,17)8(3)10(15)18-5-2/h4,8-9H,1,5-7H2,2-3H3
InChIKeyWYNJKDDXRBEPDI-UHFFFAOYSA-N
MW302.31 g/mol
LogP2.25
Rot. Bonds7

About ethyl 2-(6,6,6-trifluorohex-1-en-3-ylsulfonyl)propanoate

ethyl 2-(6,6,6-trifluorohex-1-en-3-ylsulfonyl)propanoate (PubChem CID 174552831) has the molecular formula C11H17F3O4S and a molecular weight of 302.31 g/mol. Its IUPAC name is ethyl 2-(6,6,6-trifluorohex-1-en-3-ylsulfonyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(6,6,6-trifluorohex-1-en-3-ylsulfonyl)propanoate
PubChem CID174552831
Molecular FormulaC11H17F3O4S
Molecular Weight302.31 g/mol
Exact Mass302.08
IUPAC Nameethyl 2-(6,6,6-trifluorohex-1-en-3-ylsulfonyl)propanoate
SMILESC=CC(CCC(F)(F)F)S(=O)(=O)C(C)C(=O)OCC
InChIInChI=1S/C11H17F3O4S/c1-4-9(6-7-11(12,13)14)19(16,17)8(3)10(15)18-5-2/h4,8-9H,1,5-7H2,2-3H3
InChIKeyWYNJKDDXRBEPDI-UHFFFAOYSA-N
XLogP2.25
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-amino-5,5,5-trifluoropentanoate
CID 95378431
ethyl (2R)-2-prop-2-enylsulfonylpropanoate
CID 95401200
ethyl (2S)-2-amino-5,5,5-trifluoropentanoate;hydrochloride
CID 154727174
ethyl (2S)-2-methylsulfonylpropanoate
CID 93493008
ethyl 2-[4-(trifluoromethyl)phenyl]sulfonylpropanoate
CID 58198449
ethyl 2-fluoro-3-methylpent-4-enoate
CID 86259333
ethyl 2,3-dimethylpent-4-enoate
CID 13254527
ethyl 2-(4,4,4-trifluorobutylamino)propanoate
CID 79040997
(7,7,7-trifluoro-2-methylsulfonylheptan-3-yl)hydrazine
CID 105328967
ethyl 2-(4,4,4-trifluorobutoxy)pentanoate
CID 83038838
ethyl 2-amino-4-(3,3,3-trifluoropropylsulfanyl)butanoate
CID 64553138
ethyl 3-methyl-2-(trifluoromethylsulfonyloxy)butanoate
CID 85433534

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6,6,6-trifluorohex-1-en-3-ylsulfonyl)propanoate?
The IUPAC name of ethyl 2-(6,6,6-trifluorohex-1-en-3-ylsulfonyl)propanoate (CID 174552831) is ethyl 2-(6,6,6-trifluorohex-1-en-3-ylsulfonyl)propanoate.
What is the SMILES notation for ethyl 2-(6,6,6-trifluorohex-1-en-3-ylsulfonyl)propanoate?
The canonical SMILES for ethyl 2-(6,6,6-trifluorohex-1-en-3-ylsulfonyl)propanoate is C=CC(CCC(F)(F)F)S(=O)(=O)C(C)C(=O)OCC.
What is the InChIKey of ethyl 2-(6,6,6-trifluorohex-1-en-3-ylsulfonyl)propanoate?
The InChIKey is WYNJKDDXRBEPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O4S/c1-4-9(6-7-11(12,13)14)19(16,17)8(3)10(15)18-5-2/h4,8-9H,1,5-7H2,2-3H3.
What are the key properties of ethyl 2-(6,6,6-trifluorohex-1-en-3-ylsulfonyl)propanoate?
ethyl 2-(6,6,6-trifluorohex-1-en-3-ylsulfonyl)propanoate has a molecular weight of 302.31 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6,6,6-trifluorohex-1-en-3-ylsulfonyl)propanoate is sourced from PubChem (CID 174552831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).