ethyl (E)-3-[2,3-bis(trifluoromethyl)-4-(trifluoromethylsulfonyl)phenyl]prop-2-enoate

C14H9F9O4S — CID 22498556

IUPACethyl (E)-3-[2,3-bis(trifluoromethyl)-4-(trifluoromethylsulfonyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(S(=O)(=O)C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C14H9F9O4S/c1-2-27-9(24)6-4-7-3-5-8(28(25,26)14(21,22)23)11(13(18,19)20)10(7)12(15,16)17/h3-6H,2H2,1H3/b6-4+
InChIKeyWSQFSCJHDHSNFG-GQCTYLIASA-N
MW444.27 g/mol
LogP4.59
Rot. Bonds4

About ethyl (E)-3-[2,3-bis(trifluoromethyl)-4-(trifluoromethylsulfonyl)phenyl]prop-2-enoate

ethyl (E)-3-[2,3-bis(trifluoromethyl)-4-(trifluoromethylsulfonyl)phenyl]prop-2-enoate (PubChem CID 22498556) has the molecular formula C14H9F9O4S and a molecular weight of 444.27 g/mol. Its IUPAC name is ethyl (E)-3-[2,3-bis(trifluoromethyl)-4-(trifluoromethylsulfonyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2,3-bis(trifluoromethyl)-4-(trifluoromethylsulfonyl)phenyl]prop-2-enoate
PubChem CID22498556
Molecular FormulaC14H9F9O4S
Molecular Weight444.27 g/mol
Exact Mass444.01
IUPAC Nameethyl (E)-3-[2,3-bis(trifluoromethyl)-4-(trifluoromethylsulfonyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(S(=O)(=O)C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C14H9F9O4S/c1-2-27-9(24)6-4-7-3-5-8(28(25,26)14(21,22)23)11(13(18,19)20)10(7)12(15,16)17/h3-6H,2H2,1H3/b6-4+
InChIKeyWSQFSCJHDHSNFG-GQCTYLIASA-N
XLogP4.59
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.27
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2,3-bis(trifluoromethyl)-4-(trifluoromethylsulfonyl)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2,3-bis(trifluoromethyl)-4-(trifluoromethylsulfonyl)phenyl]prop-2-enoate (CID 22498556) is ethyl (E)-3-[2,3-bis(trifluoromethyl)-4-(trifluoromethylsulfonyl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2,3-bis(trifluoromethyl)-4-(trifluoromethylsulfonyl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2,3-bis(trifluoromethyl)-4-(trifluoromethylsulfonyl)phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(S(=O)(=O)C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of ethyl (E)-3-[2,3-bis(trifluoromethyl)-4-(trifluoromethylsulfonyl)phenyl]prop-2-enoate?
The InChIKey is WSQFSCJHDHSNFG-GQCTYLIASA-N. The full InChI is InChI=1S/C14H9F9O4S/c1-2-27-9(24)6-4-7-3-5-8(28(25,26)14(21,22)23)11(13(18,19)20)10(7)12(15,16)17/h3-6H,2H2,1H3/b6-4+.
What are the key properties of ethyl (E)-3-[2,3-bis(trifluoromethyl)-4-(trifluoromethylsulfonyl)phenyl]prop-2-enoate?
ethyl (E)-3-[2,3-bis(trifluoromethyl)-4-(trifluoromethylsulfonyl)phenyl]prop-2-enoate has a molecular weight of 444.27 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2,3-bis(trifluoromethyl)-4-(trifluoromethylsulfonyl)phenyl]prop-2-enoate is sourced from PubChem (CID 22498556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).