2-[3-chloro-5-[4-ethylsulfanyl-2-(trifluoromethyl)phenoxy]phenyl]acetic acid

C17H14ClF3O3S — CID 143434490

IUPAC2-[3-chloro-5-[4-ethylsulfanyl-2-(trifluoromethyl)phenoxy]phenyl]acetic acid
SMILESCCSc1ccc(Oc2cc(Cl)cc(CC(=O)O)c2)c(C(F)(F)F)c1
InChIInChI=1S/C17H14ClF3O3S/c1-2-25-13-3-4-15(14(9-13)17(19,20)21)24-12-6-10(7-16(22)23)5-11(18)8-12/h3-6,8-9H,2,7H2,1H3,(H,22,23)
InChIKeyZOWQXEOQTDUHHC-UHFFFAOYSA-N
MW390.81 g/mol
LogP5.89
Rot. Bonds6

About 2-[3-chloro-5-[4-ethylsulfanyl-2-(trifluoromethyl)phenoxy]phenyl]acetic acid

2-[3-chloro-5-[4-ethylsulfanyl-2-(trifluoromethyl)phenoxy]phenyl]acetic acid (PubChem CID 143434490) has the molecular formula C17H14ClF3O3S and a molecular weight of 390.81 g/mol. Its IUPAC name is 2-[3-chloro-5-[4-ethylsulfanyl-2-(trifluoromethyl)phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-5-[4-ethylsulfanyl-2-(trifluoromethyl)phenoxy]phenyl]acetic acid
PubChem CID143434490
Molecular FormulaC17H14ClF3O3S
Molecular Weight390.81 g/mol
Exact Mass390.03
IUPAC Name2-[3-chloro-5-[4-ethylsulfanyl-2-(trifluoromethyl)phenoxy]phenyl]acetic acid
SMILESCCSc1ccc(Oc2cc(Cl)cc(CC(=O)O)c2)c(C(F)(F)F)c1
InChIInChI=1S/C17H14ClF3O3S/c1-2-25-13-3-4-15(14(9-13)17(19,20)21)24-12-6-10(7-16(22)23)5-11(18)8-12/h3-6,8-9H,2,7H2,1H3,(H,22,23)
InChIKeyZOWQXEOQTDUHHC-UHFFFAOYSA-N
XLogP5.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.81
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Chloro-2-[4-(ethylsulfonyl)-2-(trifluoromethyl)phenoxy]-benzenepropanoic acid
CID 11568297
4-Chloro-2-[4-(methylsulfonyl)-2-(trifluoromethyl)phenoxy]-benzeneacetic acid
CID 11625672
3-[2-(2-Chloro-4-ethylsulfonylphenoxy)-4-(trifluoromethyl)phenyl]propanoic acid
CID 11647791
3-[4-Chloro-2-(2-fluoro-4-methylsulfonylphenoxy)phenyl]propanoic acid
CID 11667882
4-Chloro-2-[4-(methylsulfonyl)-2-(trifluoromethyl)phenoxy]-benzenepropanoic acid
CID 11718760
2-[3-Fluoro-5-[4-methylsulfonyl-2-(trifluoromethyl)phenoxy]phenyl]acetic acid
CID 16123099
2-[4-Fluoro-3-[4-methylsulfonyl-2-(trifluoromethyl)phenoxy]phenyl]acetic acid
CID 16123101
{3-Chloro-5-[2-fluoro-4-(methylsulfonyl)phenoxy]phenyl}acetic acid
CID 16123205
{3-Chloro-5-[4-(ethylsulfonyl)-2-fluorophenoxy]phenyl}acetic acid
CID 16123208
{3-Chloro-5-[2-fluoro-4-(phenylsulfonyl)phenoxy]phenyl}acetic acid
CID 16123209
2-[3-Chloro-5-[4-[(4-fluorophenyl)methylsulfonyl]phenoxy]phenyl]acetic acid
CID 16123211
(3-Chloro-5-{2-chloro-4-[(4-fluorobenzyl)sulfonyl]phenoxy}phenyl)acetic acid
CID 16123212

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-[4-ethylsulfanyl-2-(trifluoromethyl)phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-chloro-5-[4-ethylsulfanyl-2-(trifluoromethyl)phenoxy]phenyl]acetic acid (CID 143434490) is 2-[3-chloro-5-[4-ethylsulfanyl-2-(trifluoromethyl)phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-chloro-5-[4-ethylsulfanyl-2-(trifluoromethyl)phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-chloro-5-[4-ethylsulfanyl-2-(trifluoromethyl)phenoxy]phenyl]acetic acid is CCSc1ccc(Oc2cc(Cl)cc(CC(=O)O)c2)c(C(F)(F)F)c1.
What is the InChIKey of 2-[3-chloro-5-[4-ethylsulfanyl-2-(trifluoromethyl)phenoxy]phenyl]acetic acid?
The InChIKey is ZOWQXEOQTDUHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3O3S/c1-2-25-13-3-4-15(14(9-13)17(19,20)21)24-12-6-10(7-16(22)23)5-11(18)8-12/h3-6,8-9H,2,7H2,1H3,(H,22,23).
What are the key properties of 2-[3-chloro-5-[4-ethylsulfanyl-2-(trifluoromethyl)phenoxy]phenyl]acetic acid?
2-[3-chloro-5-[4-ethylsulfanyl-2-(trifluoromethyl)phenoxy]phenyl]acetic acid has a molecular weight of 390.81 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-[4-ethylsulfanyl-2-(trifluoromethyl)phenoxy]phenyl]acetic acid is sourced from PubChem (CID 143434490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).