[3-(trifluoromethylsulfanyl)phenyl]methyl 2-(4-chlorophenyl)-3-methylbutanoate

C19H18ClF3O2S — CID 70473712

IUPAC[3-(trifluoromethylsulfanyl)phenyl]methyl 2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC(C)C(C(=O)OCc1cccc(SC(F)(F)F)c1)c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClF3O2S/c1-12(2)17(14-6-8-15(20)9-7-14)18(24)25-11-13-4-3-5-16(10-13)26-19(21,22)23/h3-10,12,17H,11H2,1-2H3
InChIKeyTXODMYGSCQOROP-UHFFFAOYSA-N
MW402.87 g/mol
LogP6.43
Rot. Bonds6

About [3-(trifluoromethylsulfanyl)phenyl]methyl 2-(4-chlorophenyl)-3-methylbutanoate

[3-(trifluoromethylsulfanyl)phenyl]methyl 2-(4-chlorophenyl)-3-methylbutanoate (PubChem CID 70473712) has the molecular formula C19H18ClF3O2S and a molecular weight of 402.87 g/mol. Its IUPAC name is [3-(trifluoromethylsulfanyl)phenyl]methyl 2-(4-chlorophenyl)-3-methylbutanoate.

Molecular Properties

Compound Name[3-(trifluoromethylsulfanyl)phenyl]methyl 2-(4-chlorophenyl)-3-methylbutanoate
PubChem CID70473712
Molecular FormulaC19H18ClF3O2S
Molecular Weight402.87 g/mol
Exact Mass402.07
IUPAC Name[3-(trifluoromethylsulfanyl)phenyl]methyl 2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC(C)C(C(=O)OCc1cccc(SC(F)(F)F)c1)c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClF3O2S/c1-12(2)17(14-6-8-15(20)9-7-14)18(24)25-11-13-4-3-5-16(10-13)26-19(21,22)23/h3-10,12,17H,11H2,1-2H3
InChIKeyTXODMYGSCQOROP-UHFFFAOYSA-N
XLogP6.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.87
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Isopropyl-5-(4-chlorophenyl)-4-(4-fluorophenyl)-3-thienylcarboxylic acid, ethyl ester
CID 14500300
3-[(4-Chlorophenyl)sulfanyl]-3-(2,5-difluorophenyl)-2-methylpropyl benzoate
CID 12096272
4-[[2-(4-Chlorophenyl)-3,3,3-trifluoropropoxy]methyl]-1-fluoro-2-phenylsulfanylbenzene
CID 20036696
2-(4-Chlorophenyl)-3-methyl-2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]butanoic acid
CID 56617015
Methyl 4'-chloro-4-trifluoromethanesulphonyl-[1,1'-biphenyl]-2-carboxylate
CID 69322635
4-O-benzyl 1-O-tert-butyl (2R,3R)-2-(4-chlorophenyl)-3-(3,3,3-trifluoropropyl)butanedioate
CID 90079892
4-O-benzyl 1-O-tert-butyl 2-(4-chlorophenyl)-3-(3,3,3-trifluoropropyl)butanedioate
CID 90079893
ethyl 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylsulfanylbenzoate
CID 90222744
Ethyl 2-(4-chlorophenyl)-5-methyl-4-(trifluoromethyl)thiophene-3-carboxylate
CID 90418489
Ethyl 4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylsulfanylbenzoate
CID 123400688
Methyl 2-[6-chloro-2-formyl-3-(trifluoromethyl)phenyl]sulfanylbenzoate
CID 129079094
Ethyl 4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobutyl]-2-methylsulfanylbenzoate
CID 163499856

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethylsulfanyl)phenyl]methyl 2-(4-chlorophenyl)-3-methylbutanoate?
The IUPAC name of [3-(trifluoromethylsulfanyl)phenyl]methyl 2-(4-chlorophenyl)-3-methylbutanoate (CID 70473712) is [3-(trifluoromethylsulfanyl)phenyl]methyl 2-(4-chlorophenyl)-3-methylbutanoate.
What is the SMILES notation for [3-(trifluoromethylsulfanyl)phenyl]methyl 2-(4-chlorophenyl)-3-methylbutanoate?
The canonical SMILES for [3-(trifluoromethylsulfanyl)phenyl]methyl 2-(4-chlorophenyl)-3-methylbutanoate is CC(C)C(C(=O)OCc1cccc(SC(F)(F)F)c1)c1ccc(Cl)cc1.
What is the InChIKey of [3-(trifluoromethylsulfanyl)phenyl]methyl 2-(4-chlorophenyl)-3-methylbutanoate?
The InChIKey is TXODMYGSCQOROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3O2S/c1-12(2)17(14-6-8-15(20)9-7-14)18(24)25-11-13-4-3-5-16(10-13)26-19(21,22)23/h3-10,12,17H,11H2,1-2H3.
What are the key properties of [3-(trifluoromethylsulfanyl)phenyl]methyl 2-(4-chlorophenyl)-3-methylbutanoate?
[3-(trifluoromethylsulfanyl)phenyl]methyl 2-(4-chlorophenyl)-3-methylbutanoate has a molecular weight of 402.87 g/mol, XLogP of 6.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethylsulfanyl)phenyl]methyl 2-(4-chlorophenyl)-3-methylbutanoate is sourced from PubChem (CID 70473712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).