methyl 4-[[4-phenyl-3-(trifluoromethyl)phenyl]sulfanylmethyl]benzoate

C22H17F3O2S — CID 69135125

IUPACmethyl 4-[[4-phenyl-3-(trifluoromethyl)phenyl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2ccc(-c3ccccc3)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H17F3O2S/c1-27-21(26)17-9-7-15(8-10-17)14-28-18-11-12-19(16-5-3-2-4-6-16)20(13-18)22(23,24)25/h2-13H,14H2,1H3
InChIKeyMWEFFPWYXSCJQX-UHFFFAOYSA-N
MW402.44 g/mol
LogP6.45
Rot. Bonds5

About methyl 4-[[4-phenyl-3-(trifluoromethyl)phenyl]sulfanylmethyl]benzoate

methyl 4-[[4-phenyl-3-(trifluoromethyl)phenyl]sulfanylmethyl]benzoate (PubChem CID 69135125) has the molecular formula C22H17F3O2S and a molecular weight of 402.44 g/mol. Its IUPAC name is methyl 4-[[4-phenyl-3-(trifluoromethyl)phenyl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-phenyl-3-(trifluoromethyl)phenyl]sulfanylmethyl]benzoate
PubChem CID69135125
Molecular FormulaC22H17F3O2S
Molecular Weight402.44 g/mol
Exact Mass402.09
IUPAC Namemethyl 4-[[4-phenyl-3-(trifluoromethyl)phenyl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2ccc(-c3ccccc3)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H17F3O2S/c1-27-21(26)17-9-7-15(8-10-17)14-28-18-11-12-19(16-5-3-2-4-6-16)20(13-18)22(23,24)25/h2-13H,14H2,1H3
InChIKeyMWEFFPWYXSCJQX-UHFFFAOYSA-N
XLogP6.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.44
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-phenyl-3-(trifluoromethyl)phenyl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[[4-phenyl-3-(trifluoromethyl)phenyl]sulfanylmethyl]benzoate (CID 69135125) is methyl 4-[[4-phenyl-3-(trifluoromethyl)phenyl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[4-phenyl-3-(trifluoromethyl)phenyl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[[4-phenyl-3-(trifluoromethyl)phenyl]sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2ccc(-c3ccccc3)c(C(F)(F)F)c2)cc1.
What is the InChIKey of methyl 4-[[4-phenyl-3-(trifluoromethyl)phenyl]sulfanylmethyl]benzoate?
The InChIKey is MWEFFPWYXSCJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3O2S/c1-27-21(26)17-9-7-15(8-10-17)14-28-18-11-12-19(16-5-3-2-4-6-16)20(13-18)22(23,24)25/h2-13H,14H2,1H3.
What are the key properties of methyl 4-[[4-phenyl-3-(trifluoromethyl)phenyl]sulfanylmethyl]benzoate?
methyl 4-[[4-phenyl-3-(trifluoromethyl)phenyl]sulfanylmethyl]benzoate has a molecular weight of 402.44 g/mol, XLogP of 6.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-phenyl-3-(trifluoromethyl)phenyl]sulfanylmethyl]benzoate is sourced from PubChem (CID 69135125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).