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

C24H21F3O4S — CID 22280155

IUPAC2-[2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)ccc1OCC(=O)O
InChIInChI=1S/C24H21F3O4S/c1-16-12-21(10-11-22(16)31-14-23(28)29)32-15-18-4-8-20(9-5-18)30-13-17-2-6-19(7-3-17)24(25,26)27/h2-12H,13-15H2,1H3,(H,28,29)
InChIKeyYJRSXDGYNINSJU-UHFFFAOYSA-N
MW462.49 g/mol
LogP6.35
Rot. Bonds9

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

2-[2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetic acid (PubChem CID 22280155) has the molecular formula C24H21F3O4S and a molecular weight of 462.49 g/mol. Its IUPAC name is 2-[2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetic acid
PubChem CID22280155
Molecular FormulaC24H21F3O4S
Molecular Weight462.49 g/mol
Exact Mass462.11
IUPAC Name2-[2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)ccc1OCC(=O)O
InChIInChI=1S/C24H21F3O4S/c1-16-12-21(10-11-22(16)31-14-23(28)29)32-15-18-4-8-20(9-5-18)30-13-17-2-6-19(7-3-17)24(25,26)27/h2-12H,13-15H2,1H3,(H,28,29)
InChIKeyYJRSXDGYNINSJU-UHFFFAOYSA-N
XLogP6.35
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.49
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetic acid (CID 22280155) is 2-[2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetic acid is Cc1cc(SCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetic acid?
The InChIKey is YJRSXDGYNINSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3O4S/c1-16-12-21(10-11-22(16)31-14-23(28)29)32-15-18-4-8-20(9-5-18)30-13-17-2-6-19(7-3-17)24(25,26)27/h2-12H,13-15H2,1H3,(H,28,29).
What are the key properties of 2-[2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetic acid?
2-[2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetic acid has a molecular weight of 462.49 g/mol, XLogP of 6.35, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 22280155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).