methyl 3-[2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]propanoate

C19H16F6O2S — CID 87834514

IUPACmethyl 3-[2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(C(F)(F)F)cc1-c1ccc(SC)c(C(F)(F)F)c1
InChIInChI=1S/C19H16F6O2S/c1-27-17(26)8-5-11-3-6-13(18(20,21)22)10-14(11)12-4-7-16(28-2)15(9-12)19(23,24)25/h3-4,6-7,9-10H,5,8H2,1-2H3
InChIKeyBTILXAREYLMOPN-UHFFFAOYSA-N
MW422.39 g/mol
LogP6.22
Rot. Bonds5

About methyl 3-[2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]propanoate

methyl 3-[2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]propanoate (PubChem CID 87834514) has the molecular formula C19H16F6O2S and a molecular weight of 422.39 g/mol. Its IUPAC name is methyl 3-[2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]propanoate
PubChem CID87834514
Molecular FormulaC19H16F6O2S
Molecular Weight422.39 g/mol
Exact Mass422.08
IUPAC Namemethyl 3-[2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(C(F)(F)F)cc1-c1ccc(SC)c(C(F)(F)F)c1
InChIInChI=1S/C19H16F6O2S/c1-27-17(26)8-5-11-3-6-13(18(20,21)22)10-14(11)12-4-7-16(28-2)15(9-12)19(23,24)25/h3-4,6-7,9-10H,5,8H2,1-2H3
InChIKeyBTILXAREYLMOPN-UHFFFAOYSA-N
XLogP6.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.39
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl 3-[2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]propanoate (CID 87834514) is methyl 3-[2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl 3-[2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl 3-[2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]propanoate is COC(=O)CCc1ccc(C(F)(F)F)cc1-c1ccc(SC)c(C(F)(F)F)c1.
What is the InChIKey of methyl 3-[2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is BTILXAREYLMOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F6O2S/c1-27-17(26)8-5-11-3-6-13(18(20,21)22)10-14(11)12-4-7-16(28-2)15(9-12)19(23,24)25/h3-4,6-7,9-10H,5,8H2,1-2H3.
What are the key properties of methyl 3-[2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]propanoate?
methyl 3-[2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 422.39 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 87834514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).