ethyl 3-fluoro-3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]-2-(trifluoromethyl)prop-2-enoate

C17H12F21NO4S — CID 141257249

IUPACethyl 3-fluoro-3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]-2-(trifluoromethyl)prop-2-enoate
SMILESCCCN(C(F)=C(C(=O)OCC)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H12F21NO4S/c1-3-5-39(7(18)6(9(19,20)21)8(40)43-4-2)44(41,42)17(37,38)15(32,33)13(28,29)11(24,25)10(22,23)12(26,27)14(30,31)16(34,35)36/h3-5H2,1-2H3
InChIKeyYWNWFRKHVKRILB-UHFFFAOYSA-N
MW725.31 g/mol
LogP7.30
Rot. Bonds13

About ethyl 3-fluoro-3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]-2-(trifluoromethyl)prop-2-enoate

ethyl 3-fluoro-3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]-2-(trifluoromethyl)prop-2-enoate (PubChem CID 141257249) has the molecular formula C17H12F21NO4S and a molecular weight of 725.31 g/mol. Its IUPAC name is ethyl 3-fluoro-3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]-2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-fluoro-3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]-2-(trifluoromethyl)prop-2-enoate
PubChem CID141257249
Molecular FormulaC17H12F21NO4S
Molecular Weight725.31 g/mol
Exact Mass725.02
IUPAC Nameethyl 3-fluoro-3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]-2-(trifluoromethyl)prop-2-enoate
SMILESCCCN(C(F)=C(C(=O)OCC)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H12F21NO4S/c1-3-5-39(7(18)6(9(19,20)21)8(40)43-4-2)44(41,42)17(37,38)15(32,33)13(28,29)11(24,25)10(22,23)12(26,27)14(30,31)16(34,35)36/h3-5H2,1-2H3
InChIKeyYWNWFRKHVKRILB-UHFFFAOYSA-N
XLogP7.30
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.31
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze ethyl 3-fluoro-3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]-2-(trifluoromethyl)prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]-2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of ethyl 3-fluoro-3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]-2-(trifluoromethyl)prop-2-enoate (CID 141257249) is ethyl 3-fluoro-3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]-2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-fluoro-3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]-2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for ethyl 3-fluoro-3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]-2-(trifluoromethyl)prop-2-enoate is CCCN(C(F)=C(C(=O)OCC)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 3-fluoro-3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]-2-(trifluoromethyl)prop-2-enoate?
The InChIKey is YWNWFRKHVKRILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F21NO4S/c1-3-5-39(7(18)6(9(19,20)21)8(40)43-4-2)44(41,42)17(37,38)15(32,33)13(28,29)11(24,25)10(22,23)12(26,27)14(30,31)16(34,35)36/h3-5H2,1-2H3.
What are the key properties of ethyl 3-fluoro-3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]-2-(trifluoromethyl)prop-2-enoate?
ethyl 3-fluoro-3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]-2-(trifluoromethyl)prop-2-enoate has a molecular weight of 725.31 g/mol, XLogP of 7.30, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]-2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 141257249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).