[3-[3-(trifluoromethylsulfanyl)phenyl]phenyl] acetate

C15H11F3O2S — CID 91332348

IUPAC[3-[3-(trifluoromethylsulfanyl)phenyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(-c2cccc(SC(F)(F)F)c2)c1
InChIInChI=1S/C15H11F3O2S/c1-10(19)20-13-6-2-4-11(8-13)12-5-3-7-14(9-12)21-15(16,17)18/h2-9H,1H3
InChIKeyCYMYONPMPVDTJJ-UHFFFAOYSA-N
MW312.31 g/mol
LogP4.89
Rot. Bonds3

About [3-[3-(trifluoromethylsulfanyl)phenyl]phenyl] acetate

[3-[3-(trifluoromethylsulfanyl)phenyl]phenyl] acetate (PubChem CID 91332348) has the molecular formula C15H11F3O2S and a molecular weight of 312.31 g/mol. Its IUPAC name is [3-[3-(trifluoromethylsulfanyl)phenyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[3-(trifluoromethylsulfanyl)phenyl]phenyl] acetate
PubChem CID91332348
Molecular FormulaC15H11F3O2S
Molecular Weight312.31 g/mol
Exact Mass312.04
IUPAC Name[3-[3-(trifluoromethylsulfanyl)phenyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(-c2cccc(SC(F)(F)F)c2)c1
InChIInChI=1S/C15H11F3O2S/c1-10(19)20-13-6-2-4-11(8-13)12-5-3-7-14(9-12)21-15(16,17)18/h2-9H,1H3
InChIKeyCYMYONPMPVDTJJ-UHFFFAOYSA-N
XLogP4.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Acetoxy-2',4'-difluorobiphenyl
CID 100954
2-Oxo-7-(3-(trifluoromethyl)phenyl)benzo[d][1,3]oxathiol-5-yl acetate
CID 1418855
2,2,2-Trifluoroacetic acid p-phenylphenyl ester
CID 12030197
[4-[4-(Trifluoromethyl)phenyl]phenyl] acetate
CID 14468004
6-Fluoro-4-(2-fluorophenyl)sulfanyl-chromen-2-one
CID 3013134
4-Methyl-7-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]chromen-2-one
CID 57379470
3-Acetoxybiphenyl
CID 12229210
4-(2,4-Difluorophenyl)sulfanyl-6-methoxy-chromen-2-one
CID 3013131
3-Ethylphenol, O-trifluoroacetyl-
CID 14345169
4,4'-Thiobis(2-tert-butyl-1-hydroxy-5-methylphenyl), bistrifluoroacetate
CID 91745989
Acetic acid 3,4'-difluoro-biphenyl-4-yl ester
CID 23174133
(2'-Acetoxy-5'-fluoro-a-tolyl)-4-fluorobenzene
CID 129702250

Frequently Asked Questions

What is the IUPAC name of [3-[3-(trifluoromethylsulfanyl)phenyl]phenyl] acetate?
The IUPAC name of [3-[3-(trifluoromethylsulfanyl)phenyl]phenyl] acetate (CID 91332348) is [3-[3-(trifluoromethylsulfanyl)phenyl]phenyl] acetate.
What is the SMILES notation for [3-[3-(trifluoromethylsulfanyl)phenyl]phenyl] acetate?
The canonical SMILES for [3-[3-(trifluoromethylsulfanyl)phenyl]phenyl] acetate is CC(=O)Oc1cccc(-c2cccc(SC(F)(F)F)c2)c1.
What is the InChIKey of [3-[3-(trifluoromethylsulfanyl)phenyl]phenyl] acetate?
The InChIKey is CYMYONPMPVDTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3O2S/c1-10(19)20-13-6-2-4-11(8-13)12-5-3-7-14(9-12)21-15(16,17)18/h2-9H,1H3.
What are the key properties of [3-[3-(trifluoromethylsulfanyl)phenyl]phenyl] acetate?
[3-[3-(trifluoromethylsulfanyl)phenyl]phenyl] acetate has a molecular weight of 312.31 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(trifluoromethylsulfanyl)phenyl]phenyl] acetate is sourced from PubChem (CID 91332348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).