methyl 2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenyl]acetate

C21H22ClF3O3S — CID 59002001

IUPACmethyl 2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenyl]acetate
SMILESCCC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(CC(=O)OC)cc1Cl
InChIInChI=1S/C21H22ClF3O3S/c1-3-14(12-28-17-7-5-16(6-8-17)21(23,24)25)13-29-19-9-4-15(10-18(19)22)11-20(26)27-2/h4-10,14H,3,11-13H2,1-2H3
InChIKeyNVBHWQJKIXFITJ-UHFFFAOYSA-N
MW446.92 g/mol
LogP6.27
Rot. Bonds9

About methyl 2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenyl]acetate

methyl 2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenyl]acetate (PubChem CID 59002001) has the molecular formula C21H22ClF3O3S and a molecular weight of 446.92 g/mol. Its IUPAC name is methyl 2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenyl]acetate
PubChem CID59002001
Molecular FormulaC21H22ClF3O3S
Molecular Weight446.92 g/mol
Exact Mass446.09
IUPAC Namemethyl 2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenyl]acetate
SMILESCCC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(CC(=O)OC)cc1Cl
InChIInChI=1S/C21H22ClF3O3S/c1-3-14(12-28-17-7-5-16(6-8-17)21(23,24)25)13-29-19-9-4-15(10-18(19)22)11-20(26)27-2/h4-10,14H,3,11-13H2,1-2H3
InChIKeyNVBHWQJKIXFITJ-UHFFFAOYSA-N
XLogP6.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.92
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenyl]acetate (CID 59002001) is methyl 2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenyl]acetate is CCC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(CC(=O)OC)cc1Cl.
What is the InChIKey of methyl 2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenyl]acetate?
The InChIKey is NVBHWQJKIXFITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3O3S/c1-3-14(12-28-17-7-5-16(6-8-17)21(23,24)25)13-29-19-9-4-15(10-18(19)22)11-20(26)27-2/h4-10,14H,3,11-13H2,1-2H3.
What are the key properties of methyl 2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenyl]acetate?
methyl 2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenyl]acetate has a molecular weight of 446.92 g/mol, XLogP of 6.27, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenyl]acetate is sourced from PubChem (CID 59002001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).