ethyl (E)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-3-phenylprop-2-enoate

C15H11F9O4S — CID 23236901

IUPACethyl (E)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-3-phenylprop-2-enoate
SMILESCCOC(=O)/C(=C\c1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H11F9O4S/c1-2-28-11(25)10(8-9-6-4-3-5-7-9)29(26,27)15(23,24)13(18,19)12(16,17)14(20,21)22/h3-8H,2H2,1H3/b10-8+
InChIKeyYABRIPWTUXNAPG-CSKARUKUSA-N
MW458.30 g/mol
LogP4.43
Rot. Bonds7

About ethyl (E)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-3-phenylprop-2-enoate

ethyl (E)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-3-phenylprop-2-enoate (PubChem CID 23236901) has the molecular formula C15H11F9O4S and a molecular weight of 458.30 g/mol. Its IUPAC name is ethyl (E)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-3-phenylprop-2-enoate
PubChem CID23236901
Molecular FormulaC15H11F9O4S
Molecular Weight458.30 g/mol
Exact Mass458.02
IUPAC Nameethyl (E)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-3-phenylprop-2-enoate
SMILESCCOC(=O)/C(=C\c1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H11F9O4S/c1-2-28-11(25)10(8-9-6-4-3-5-7-9)29(26,27)15(23,24)13(18,19)12(16,17)14(20,21)22/h3-8H,2H2,1H3/b10-8+
InChIKeyYABRIPWTUXNAPG-CSKARUKUSA-N
XLogP4.43
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.30
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2-methylsulfonyl-3-phenylprop-2-enoate
CID 12604139
[(Z)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]benzene
CID 15651904
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851
1,1,1,2,2,3,3,4,4,4-decafluorobutane;ethyl benzoate
CID 175158553
ethyl 2-phenoxy-3-phenylprop-2-enoate
CID 72829048
ethyl (E)-2-(diethylamino)-3-phenylprop-2-enoate
CID 6279814
ethyl (Z)-3-phenyl-2-trimethylstannylprop-2-enoate
CID 15881087
ethyl (Z)-2-(bromomethyl)-3-phenyl(313C)prop-2-enoate
CID 11369236
ethyl 2-methylsulfanyl-3-phenylprop-2-enoate
CID 71381071
ethyl (E)-2-butoxy-3-phenylprop-2-enoate
CID 70582415
ethyl (E)-2-benzoyl-3-phenylprop-2-enoate
CID 5378099
ethyl (Z)-4-chloro-3,3-difluoro-5-phenylpent-4-enoate
CID 10989470

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-3-phenylprop-2-enoate?
The IUPAC name of ethyl (E)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-3-phenylprop-2-enoate (CID 23236901) is ethyl (E)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (E)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (E)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-3-phenylprop-2-enoate is CCOC(=O)/C(=C\c1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl (E)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-3-phenylprop-2-enoate?
The InChIKey is YABRIPWTUXNAPG-CSKARUKUSA-N. The full InChI is InChI=1S/C15H11F9O4S/c1-2-28-11(25)10(8-9-6-4-3-5-7-9)29(26,27)15(23,24)13(18,19)12(16,17)14(20,21)22/h3-8H,2H2,1H3/b10-8+.
What are the key properties of ethyl (E)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-3-phenylprop-2-enoate?
ethyl (E)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-3-phenylprop-2-enoate has a molecular weight of 458.30 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-3-phenylprop-2-enoate is sourced from PubChem (CID 23236901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).