methyl (E)-2-[2-[[2,5-bis(trifluoromethyl)phenyl]methylsulfanyl]phenyl]-3-hydroxyprop-2-enoate

C19H14F6O3S — CID 19782622

IUPACmethyl (E)-2-[2-[[2,5-bis(trifluoromethyl)phenyl]methylsulfanyl]phenyl]-3-hydroxyprop-2-enoate
SMILESCOC(=O)/C(=C/O)c1ccccc1SCc1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C19H14F6O3S/c1-28-17(27)14(9-26)13-4-2-3-5-16(13)29-10-11-8-12(18(20,21)22)6-7-15(11)19(23,24)25/h2-9,26H,10H2,1H3/b14-9+
InChIKeyXQUHDASBPKHQKS-NTEUORMPSA-N
MW436.37 g/mol
LogP6.09
Rot. Bonds5

About methyl (E)-2-[2-[[2,5-bis(trifluoromethyl)phenyl]methylsulfanyl]phenyl]-3-hydroxyprop-2-enoate

methyl (E)-2-[2-[[2,5-bis(trifluoromethyl)phenyl]methylsulfanyl]phenyl]-3-hydroxyprop-2-enoate (PubChem CID 19782622) has the molecular formula C19H14F6O3S and a molecular weight of 436.37 g/mol. Its IUPAC name is methyl (E)-2-[2-[[2,5-bis(trifluoromethyl)phenyl]methylsulfanyl]phenyl]-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[2-[[2,5-bis(trifluoromethyl)phenyl]methylsulfanyl]phenyl]-3-hydroxyprop-2-enoate
PubChem CID19782622
Molecular FormulaC19H14F6O3S
Molecular Weight436.37 g/mol
Exact Mass436.06
IUPAC Namemethyl (E)-2-[2-[[2,5-bis(trifluoromethyl)phenyl]methylsulfanyl]phenyl]-3-hydroxyprop-2-enoate
SMILESCOC(=O)/C(=C/O)c1ccccc1SCc1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C19H14F6O3S/c1-28-17(27)14(9-26)13-4-2-3-5-16(13)29-10-11-8-12(18(20,21)22)6-7-15(11)19(23,24)25/h2-9,26H,10H2,1H3/b14-9+
InChIKeyXQUHDASBPKHQKS-NTEUORMPSA-N
XLogP6.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.37
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[2-[[2,5-bis(trifluoromethyl)phenyl]methylsulfanyl]phenyl]-3-hydroxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[2-[[2,5-bis(trifluoromethyl)phenyl]methylsulfanyl]phenyl]-3-hydroxyprop-2-enoate (CID 19782622) is methyl (E)-2-[2-[[2,5-bis(trifluoromethyl)phenyl]methylsulfanyl]phenyl]-3-hydroxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[2-[[2,5-bis(trifluoromethyl)phenyl]methylsulfanyl]phenyl]-3-hydroxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[2-[[2,5-bis(trifluoromethyl)phenyl]methylsulfanyl]phenyl]-3-hydroxyprop-2-enoate is COC(=O)/C(=C/O)c1ccccc1SCc1cc(C(F)(F)F)ccc1C(F)(F)F.
What is the InChIKey of methyl (E)-2-[2-[[2,5-bis(trifluoromethyl)phenyl]methylsulfanyl]phenyl]-3-hydroxyprop-2-enoate?
The InChIKey is XQUHDASBPKHQKS-NTEUORMPSA-N. The full InChI is InChI=1S/C19H14F6O3S/c1-28-17(27)14(9-26)13-4-2-3-5-16(13)29-10-11-8-12(18(20,21)22)6-7-15(11)19(23,24)25/h2-9,26H,10H2,1H3/b14-9+.
What are the key properties of methyl (E)-2-[2-[[2,5-bis(trifluoromethyl)phenyl]methylsulfanyl]phenyl]-3-hydroxyprop-2-enoate?
methyl (E)-2-[2-[[2,5-bis(trifluoromethyl)phenyl]methylsulfanyl]phenyl]-3-hydroxyprop-2-enoate has a molecular weight of 436.37 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[2-[[2,5-bis(trifluoromethyl)phenyl]methylsulfanyl]phenyl]-3-hydroxyprop-2-enoate is sourced from PubChem (CID 19782622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).