methyl (E)-3-[2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-3-(trifluoromethyl)phenyl]prop-2-enoate

C24H19F3O3S — CID 135027064

IUPACmethyl (E)-3-[2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(C(F)(F)F)c1-c1ccccc1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C24H19F3O3S/c1-16-10-13-18(14-11-16)31(29)21-9-4-3-7-19(21)23-17(12-15-22(28)30-2)6-5-8-20(23)24(25,26)27/h3-15H,1-2H3/b15-12+/t31-/m0/s1
InChIKeySLLXXBXFJDMAAN-CBCUSGRTSA-N
MW444.47 g/mol
LogP6.03
Rot. Bonds5

About methyl (E)-3-[2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-3-(trifluoromethyl)phenyl]prop-2-enoate

methyl (E)-3-[2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 135027064) has the molecular formula C24H19F3O3S and a molecular weight of 444.47 g/mol. Its IUPAC name is methyl (E)-3-[2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID135027064
Molecular FormulaC24H19F3O3S
Molecular Weight444.47 g/mol
Exact Mass444.10
IUPAC Namemethyl (E)-3-[2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(C(F)(F)F)c1-c1ccccc1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C24H19F3O3S/c1-16-10-13-18(14-11-16)31(29)21-9-4-3-7-19(21)23-17(12-15-22(28)30-2)6-5-8-20(23)24(25,26)27/h3-15H,1-2H3/b15-12+/t31-/m0/s1
InChIKeySLLXXBXFJDMAAN-CBCUSGRTSA-N
XLogP6.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.47
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-methyl-2-(trifluoromethyl)phenyl]prop-2-enoate
CID 90755043
(E)-N-cyclopropyl-3-[2-(2-methylphenyl)-3-(trifluoromethyl)phenyl]prop-2-enamide
CID 173202863
methyl 3-[2-methyl-6-(trifluoromethyl)phenyl]prop-2-enoate
CID 70266243
3-[2-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 75177372
methyl (E)-3-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]prop-2-enoate
CID 19261551
methyl (E)-3-[2-[(R)-benzylsulfinyl]phenyl]prop-2-enoate
CID 134960714
phenyl (E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoate
CID 122188870
methyl (E)-3-(2-formylphenyl)prop-2-enoate
CID 11321421
ethyl 4-[(E)-3-[2-(2-ethoxyphenyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate
CID 173202933
(E)-1-(4-acetylpiperazin-1-yl)-3-[2-(2-ethoxyphenyl)-3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 173202886
methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 11240788
methyl (E)-3-[2-(trifluoromethyl)phenyl]sulfonylprop-2-enoate
CID 106435841

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-3-(trifluoromethyl)phenyl]prop-2-enoate (CID 135027064) is methyl (E)-3-[2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-3-(trifluoromethyl)phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(C(F)(F)F)c1-c1ccccc1[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of methyl (E)-3-[2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is SLLXXBXFJDMAAN-CBCUSGRTSA-N. The full InChI is InChI=1S/C24H19F3O3S/c1-16-10-13-18(14-11-16)31(29)21-9-4-3-7-19(21)23-17(12-15-22(28)30-2)6-5-8-20(23)24(25,26)27/h3-15H,1-2H3/b15-12+/t31-/m0/s1.
What are the key properties of methyl (E)-3-[2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-3-(trifluoromethyl)phenyl]prop-2-enoate?
methyl (E)-3-[2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 444.47 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 135027064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).