2-[5-chloro-2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetic acid

C24H20ClF3O4S — CID 22280073

IUPAC2-[5-chloro-2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)c(Cl)cc1OCC(=O)O
InChIInChI=1S/C24H20ClF3O4S/c1-15-10-22(20(25)11-21(15)32-13-23(29)30)33-14-17-4-8-19(9-5-17)31-12-16-2-6-18(7-3-16)24(26,27)28/h2-11H,12-14H2,1H3,(H,29,30)
InChIKeyXXXMKMSHRBZEPM-UHFFFAOYSA-N
MW496.93 g/mol
LogP7.00
Rot. Bonds9

About 2-[5-chloro-2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetic acid

2-[5-chloro-2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetic acid (PubChem CID 22280073) has the molecular formula C24H20ClF3O4S and a molecular weight of 496.93 g/mol. Its IUPAC name is 2-[5-chloro-2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetic acid
PubChem CID22280073
Molecular FormulaC24H20ClF3O4S
Molecular Weight496.93 g/mol
Exact Mass496.07
IUPAC Name2-[5-chloro-2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)c(Cl)cc1OCC(=O)O
InChIInChI=1S/C24H20ClF3O4S/c1-15-10-22(20(25)11-21(15)32-13-23(29)30)33-14-17-4-8-19(9-5-17)31-12-16-2-6-18(7-3-16)24(26,27)28/h2-11H,12-14H2,1H3,(H,29,30)
InChIKeyXXXMKMSHRBZEPM-UHFFFAOYSA-N
XLogP7.00
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.93
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[5-chloro-2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetic acid (CID 22280073) is 2-[5-chloro-2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[5-chloro-2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[5-chloro-2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetic acid is Cc1cc(SCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)c(Cl)cc1OCC(=O)O.
What is the InChIKey of 2-[5-chloro-2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetic acid?
The InChIKey is XXXMKMSHRBZEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3O4S/c1-15-10-22(20(25)11-21(15)32-13-23(29)30)33-14-17-4-8-19(9-5-17)31-12-16-2-6-18(7-3-16)24(26,27)28/h2-11H,12-14H2,1H3,(H,29,30).
What are the key properties of 2-[5-chloro-2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetic acid?
2-[5-chloro-2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetic acid has a molecular weight of 496.93 g/mol, XLogP of 7.00, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 22280073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).