[2-[2-[(S)-(4-methylphenyl)sulfinyl]-6-(trifluoromethyl)phenyl]phenyl] acetate

C22H17F3O3S — CID 134950904

IUPAC[2-[2-[(S)-(4-methylphenyl)sulfinyl]-6-(trifluoromethyl)phenyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1-c1c([S@@](=O)c2ccc(C)cc2)cccc1C(F)(F)F
InChIInChI=1S/C22H17F3O3S/c1-14-10-12-16(13-11-14)29(27)20-9-5-7-18(22(23,24)25)21(20)17-6-3-4-8-19(17)28-15(2)26/h3-13H,1-2H3/t29-/m0/s1
InChIKeyPBLHYWTZDKBRTJ-LJAQVGFWSA-N
MW418.44 g/mol
LogP5.77
Rot. Bonds4

About [2-[2-[(S)-(4-methylphenyl)sulfinyl]-6-(trifluoromethyl)phenyl]phenyl] acetate

[2-[2-[(S)-(4-methylphenyl)sulfinyl]-6-(trifluoromethyl)phenyl]phenyl] acetate (PubChem CID 134950904) has the molecular formula C22H17F3O3S and a molecular weight of 418.44 g/mol. Its IUPAC name is [2-[2-[(S)-(4-methylphenyl)sulfinyl]-6-(trifluoromethyl)phenyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[2-[(S)-(4-methylphenyl)sulfinyl]-6-(trifluoromethyl)phenyl]phenyl] acetate
PubChem CID134950904
Molecular FormulaC22H17F3O3S
Molecular Weight418.44 g/mol
Exact Mass418.09
IUPAC Name[2-[2-[(S)-(4-methylphenyl)sulfinyl]-6-(trifluoromethyl)phenyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1-c1c([S@@](=O)c2ccc(C)cc2)cccc1C(F)(F)F
InChIInChI=1S/C22H17F3O3S/c1-14-10-12-16(13-11-14)29(27)20-9-5-7-18(22(23,24)25)21(20)17-6-3-4-8-19(17)28-15(2)26/h3-13H,1-2H3/t29-/m0/s1
InChIKeyPBLHYWTZDKBRTJ-LJAQVGFWSA-N
XLogP5.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.44
LogP ≤ 55.77
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-[(Z)-1-(4-methylsulfonylphenyl)-1-phenylbut-1-en-2-yl]phenyl] acetate
CID 11362161
[4-[(Z)-1-(4-methylsulfonylphenyl)-1-phenylhex-1-en-2-yl]phenyl] acetate
CID 11178403
4''-Methanesulfonyl-2-phenoxy-biphenyl
CID 15871999
[4-[(Z)-2-(4-methylsulfonylphenyl)-1-phenylbut-1-enyl]phenyl] acetate
CID 11293070
2-(4-Methyl-2-oxochromen-7-yl)sulfanyl-6-(trifluoromethyl)benzonitrile
CID 172433591
3-(4-Tert-butylphenyl)sulfonyl-6,8-difluorochromen-2-one
CID 7246280
2-(2-fluorophenyl)-1-methoxy-3-[(S)-(4-methylphenyl)sulfinyl]benzene
CID 135027066
[3-fluoro-2-[2-methoxy-6-[(S)-(4-methylphenyl)sulfinyl]phenyl]phenyl] acetate
CID 135027234
[2-[2-chloro-6-[(S)-(4-methylphenyl)sulfinyl]phenyl]-3-fluorophenyl] acetate
CID 135027568
[2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-3-(trifluoromethyl)phenyl] acetate
CID 135065657
7-[3-Fluoro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfinyl-4-(4-fluorophenyl)chromen-2-one
CID 19426930
7-[3-Fluoro-5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]sulfanyl-4-(4-fluorophenyl)chromen-2-one
CID 19426965

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(S)-(4-methylphenyl)sulfinyl]-6-(trifluoromethyl)phenyl]phenyl] acetate?
The IUPAC name of [2-[2-[(S)-(4-methylphenyl)sulfinyl]-6-(trifluoromethyl)phenyl]phenyl] acetate (CID 134950904) is [2-[2-[(S)-(4-methylphenyl)sulfinyl]-6-(trifluoromethyl)phenyl]phenyl] acetate.
What is the SMILES notation for [2-[2-[(S)-(4-methylphenyl)sulfinyl]-6-(trifluoromethyl)phenyl]phenyl] acetate?
The canonical SMILES for [2-[2-[(S)-(4-methylphenyl)sulfinyl]-6-(trifluoromethyl)phenyl]phenyl] acetate is CC(=O)Oc1ccccc1-c1c([S@@](=O)c2ccc(C)cc2)cccc1C(F)(F)F.
What is the InChIKey of [2-[2-[(S)-(4-methylphenyl)sulfinyl]-6-(trifluoromethyl)phenyl]phenyl] acetate?
The InChIKey is PBLHYWTZDKBRTJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C22H17F3O3S/c1-14-10-12-16(13-11-14)29(27)20-9-5-7-18(22(23,24)25)21(20)17-6-3-4-8-19(17)28-15(2)26/h3-13H,1-2H3/t29-/m0/s1.
What are the key properties of [2-[2-[(S)-(4-methylphenyl)sulfinyl]-6-(trifluoromethyl)phenyl]phenyl] acetate?
[2-[2-[(S)-(4-methylphenyl)sulfinyl]-6-(trifluoromethyl)phenyl]phenyl] acetate has a molecular weight of 418.44 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(S)-(4-methylphenyl)sulfinyl]-6-(trifluoromethyl)phenyl]phenyl] acetate is sourced from PubChem (CID 134950904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).