[4-(trifluoromethyl)phenyl]methyl 3-(4-methylphenyl)sulfonylpropanoate

C18H17F3O4S — CID 55443512

IUPAC[4-(trifluoromethyl)phenyl]methyl 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H17F3O4S/c1-13-2-8-16(9-3-13)26(23,24)11-10-17(22)25-12-14-4-6-15(7-5-14)18(19,20)21/h2-9H,10-12H2,1H3
InChIKeyTYIZNDGNLFFRGJ-UHFFFAOYSA-N
MW386.39 g/mol
LogP3.92
Rot. Bonds6

About [4-(trifluoromethyl)phenyl]methyl 3-(4-methylphenyl)sulfonylpropanoate

[4-(trifluoromethyl)phenyl]methyl 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 55443512) has the molecular formula C18H17F3O4S and a molecular weight of 386.39 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl]methyl 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl]methyl 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID55443512
Molecular FormulaC18H17F3O4S
Molecular Weight386.39 g/mol
Exact Mass386.08
IUPAC Name[4-(trifluoromethyl)phenyl]methyl 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H17F3O4S/c1-13-2-8-16(9-3-13)26(23,24)11-10-17(22)25-12-14-4-6-15(7-5-14)18(19,20)21/h2-9H,10-12H2,1H3
InChIKeyTYIZNDGNLFFRGJ-UHFFFAOYSA-N
XLogP3.92
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 55303928
[4-(trifluoromethyl)phenyl]methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 27014370
1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]benzene
CID 177388771
ethyl 3-[3-(trifluoromethyl)phenyl]sulfonylpropanoate
CID 43174233
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 8942430
1-O-ethyl 4-O-[(4-methylphenyl)methyl] butanedioate
CID 91703852
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168537
[(2S)-1-amino-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168654
3-cyanopropyl 3-(4-methylphenyl)sulfonylpropanoate
CID 55355113
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 40778059
[4-(trifluoromethyl)phenyl]methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 24669709
phenanthridin-6-ylmethyl 3-(4-methylphenyl)sulfonylpropanoate
CID 8934374

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl]methyl 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of [4-(trifluoromethyl)phenyl]methyl 3-(4-methylphenyl)sulfonylpropanoate (CID 55443512) is [4-(trifluoromethyl)phenyl]methyl 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl]methyl 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for [4-(trifluoromethyl)phenyl]methyl 3-(4-methylphenyl)sulfonylpropanoate is Cc1ccc(S(=O)(=O)CCC(=O)OCc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-(trifluoromethyl)phenyl]methyl 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is TYIZNDGNLFFRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O4S/c1-13-2-8-16(9-3-13)26(23,24)11-10-17(22)25-12-14-4-6-15(7-5-14)18(19,20)21/h2-9H,10-12H2,1H3.
What are the key properties of [4-(trifluoromethyl)phenyl]methyl 3-(4-methylphenyl)sulfonylpropanoate?
[4-(trifluoromethyl)phenyl]methyl 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 386.39 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl]methyl 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 55443512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).