1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]ethanone

C22H17F3O2S — CID 58014079

IUPAC1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1ccc(Sc2cccc(OCc3ccccc3)c2)c(C(F)(F)F)c1
InChIInChI=1S/C22H17F3O2S/c1-15(26)17-10-11-21(20(12-17)22(23,24)25)28-19-9-5-8-18(13-19)27-14-16-6-3-2-4-7-16/h2-13H,14H2,1H3
InChIKeyKABWPSUTIFBXQP-UHFFFAOYSA-N
MW402.44 g/mol
LogP6.64
Rot. Bonds6

About 1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]ethanone

1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 58014079) has the molecular formula C22H17F3O2S and a molecular weight of 402.44 g/mol. Its IUPAC name is 1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]ethanone
PubChem CID58014079
Molecular FormulaC22H17F3O2S
Molecular Weight402.44 g/mol
Exact Mass402.09
IUPAC Name1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1ccc(Sc2cccc(OCc3ccccc3)c2)c(C(F)(F)F)c1
InChIInChI=1S/C22H17F3O2S/c1-15(26)17-10-11-21(20(12-17)22(23,24)25)28-19-9-5-8-18(13-19)27-14-16-6-3-2-4-7-16/h2-13H,14H2,1H3
InChIKeyKABWPSUTIFBXQP-UHFFFAOYSA-N
XLogP6.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.44
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]ethanone (CID 58014079) is 1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]ethanone is CC(=O)c1ccc(Sc2cccc(OCc3ccccc3)c2)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is KABWPSUTIFBXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3O2S/c1-15(26)17-10-11-21(20(12-17)22(23,24)25)28-19-9-5-8-18(13-19)27-14-16-6-3-2-4-7-16/h2-13H,14H2,1H3.
What are the key properties of 1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]ethanone?
1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 402.44 g/mol, XLogP of 6.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 58014079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).