ethyl (E)-3-[4-(dimethylamino)phenyl]-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)prop-2-enoate

C17H16F9NO4S — CID 5468675

IUPACethyl (E)-3-[4-(dimethylamino)phenyl]-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)prop-2-enoate
SMILESCCOC(=O)/C(=C\C1=CC=C(C=C1)N(C)C)/S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChIInChI=1S/C17H16F9NO4S/c1-4-31-13(28)12(9-10-5-7-11(8-6-10)27(2)3)32(29,30)17(25,26)15(20,21)14(18,19)16(22,23)24/h5-9H,4H2,1-3H3/b12-9+
InChIKeyYJYBQFZUOVGCIU-FMIVXFBMSA-N
MW501.40 g/mol
LogP5.40
Rot. Bonds9

About ethyl (E)-3-[4-(dimethylamino)phenyl]-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)prop-2-enoate

ethyl (E)-3-[4-(dimethylamino)phenyl]-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)prop-2-enoate (PubChem CID 5468675) has the molecular formula C17H16F9NO4S and a molecular weight of 501.40 g/mol. Its IUPAC name is ethyl (E)-3-[4-(dimethylamino)phenyl]-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-(dimethylamino)phenyl]-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)prop-2-enoate
PubChem CID5468675
Molecular FormulaC17H16F9NO4S
Molecular Weight501.40 g/mol
Exact Mass501.07
IUPAC Nameethyl (E)-3-[4-(dimethylamino)phenyl]-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)prop-2-enoate
SMILESCCOC(=O)/C(=C\C1=CC=C(C=C1)N(C)C)/S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChIInChI=1S/C17H16F9NO4S/c1-4-31-13(28)12(9-10-5-7-11(8-6-10)27(2)3)32(29,30)17(25,26)15(20,21)14(18,19)16(22,23)24/h5-9H,4H2,1-3H3/b12-9+
InChIKeyYJYBQFZUOVGCIU-FMIVXFBMSA-N
XLogP5.40
TPSA72.10 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms32
Complexity809

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500501.40
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-(dimethylamino)phenyl]-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-(dimethylamino)phenyl]-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)prop-2-enoate (CID 5468675) is ethyl (E)-3-[4-(dimethylamino)phenyl]-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-(dimethylamino)phenyl]-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-(dimethylamino)phenyl]-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)prop-2-enoate is CCOC(=O)/C(=C\C1=CC=C(C=C1)N(C)C)/S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F.
What is the InChIKey of ethyl (E)-3-[4-(dimethylamino)phenyl]-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)prop-2-enoate?
The InChIKey is YJYBQFZUOVGCIU-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H16F9NO4S/c1-4-31-13(28)12(9-10-5-7-11(8-6-10)27(2)3)32(29,30)17(25,26)15(20,21)14(18,19)16(22,23)24/h5-9H,4H2,1-3H3/b12-9+.
What are the key properties of ethyl (E)-3-[4-(dimethylamino)phenyl]-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)prop-2-enoate?
ethyl (E)-3-[4-(dimethylamino)phenyl]-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)prop-2-enoate has a molecular weight of 501.40 g/mol, XLogP of 5.40, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-(dimethylamino)phenyl]-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)prop-2-enoate is sourced from PubChem (CID 5468675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).