2-[4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetic acid

C23H18ClF3O3S — CID 22280076

IUPAC2-[4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(SCc2ccc(-c3ccc(Cl)c(C(F)(F)F)c3)cc2)ccc1OCC(=O)O
InChIInChI=1S/C23H18ClF3O3S/c1-14-10-18(7-9-21(14)30-12-22(28)29)31-13-15-2-4-16(5-3-15)17-6-8-20(24)19(11-17)23(25,26)27/h2-11H,12-13H2,1H3,(H,28,29)
InChIKeyVNFBVJKCXNXPQO-UHFFFAOYSA-N
MW466.91 g/mol
LogP7.09
Rot. Bonds7

About 2-[4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetic acid

2-[4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetic acid (PubChem CID 22280076) has the molecular formula C23H18ClF3O3S and a molecular weight of 466.91 g/mol. Its IUPAC name is 2-[4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetic acid
PubChem CID22280076
Molecular FormulaC23H18ClF3O3S
Molecular Weight466.91 g/mol
Exact Mass466.06
IUPAC Name2-[4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(SCc2ccc(-c3ccc(Cl)c(C(F)(F)F)c3)cc2)ccc1OCC(=O)O
InChIInChI=1S/C23H18ClF3O3S/c1-14-10-18(7-9-21(14)30-12-22(28)29)31-13-15-2-4-16(5-3-15)17-6-8-20(24)19(11-17)23(25,26)27/h2-11H,12-13H2,1H3,(H,28,29)
InChIKeyVNFBVJKCXNXPQO-UHFFFAOYSA-N
XLogP7.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.91
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetic acid with MolForge

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Related Compounds

2-(2''-Chloro-4''-(ethylsulfonyl)-5-(trifluoromethyl)biphenyl-2-yloxy)acetic acid
CID 54583733
2-[2-methyl-4-[(1R)-2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetic acid
CID 145984841
2-(2-Methyl-4-(2-(methylthiomethoxy)-4-(4-(trifluoromethyl)phenyl)butylthio)phenoxy)acetic acid
CID 11190685
2-[4-[2-[(4-Chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
CID 11211156
2-[2-Methyl-4-({2-methylidene-4-[4-(trifluoromethyl)phenyl]butyl}sulfanyl)phenoxy]acetic acid
CID 11246863
2-(4-(2-Ethoxy-4-(4-(trifluoromethyl)phenyl)butylthio)-2-methylphenoxy)acetic acid
CID 11351221
2-(2-methyl-4-{[(2E)-3-phenyl-2-[4-(trifluoromethyl)phenoxymethyl]prop-2-en-1-yl]sulfanyl}phenoxy)acetic acid
CID 11352276
2-(4-(4-(4-(Trifluoromethyl)benzyloxy)benzylthio)-5-chloro-2-methylphenoxy)acetic acid
CID 22280073
2-(4-(4-(4-(Trifluoromethyl)benzyloxy)benzylthio)-2-methylphenoxy)acetic acid
CID 22280155
2-[2-Methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetic acid
CID 24808475
2-[4-[[3,5-Bis[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 44411767
2-[4-Chloro-2-[2-[3-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]phenyl]ethynyl]phenoxy]acetic acid
CID 46865196

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetic acid (CID 22280076) is 2-[4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetic acid is Cc1cc(SCc2ccc(-c3ccc(Cl)c(C(F)(F)F)c3)cc2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The InChIKey is VNFBVJKCXNXPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3O3S/c1-14-10-18(7-9-21(14)30-12-22(28)29)31-13-15-2-4-16(5-3-15)17-6-8-20(24)19(11-17)23(25,26)27/h2-11H,12-13H2,1H3,(H,28,29).
What are the key properties of 2-[4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetic acid?
2-[4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetic acid has a molecular weight of 466.91 g/mol, XLogP of 7.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 22280076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).