2-[4-chloro-3-[2-fluoro-4-[(4-fluorophenyl)methylsulfanyl]phenoxy]phenyl]acetic acid

C21H15ClF2O3S — CID 143434491

IUPAC2-[4-chloro-3-[2-fluoro-4-[(4-fluorophenyl)methylsulfanyl]phenoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Cl)c(Oc2ccc(SCc3ccc(F)cc3)cc2F)c1
InChIInChI=1S/C21H15ClF2O3S/c22-17-7-3-14(10-21(25)26)9-20(17)27-19-8-6-16(11-18(19)24)28-12-13-1-4-15(23)5-2-13/h1-9,11H,10,12H2,(H,25,26)
InChIKeyIDTRRVBLRDFMLB-UHFFFAOYSA-N
MW420.86 g/mol
LogP6.33
Rot. Bonds7

About 2-[4-chloro-3-[2-fluoro-4-[(4-fluorophenyl)methylsulfanyl]phenoxy]phenyl]acetic acid

2-[4-chloro-3-[2-fluoro-4-[(4-fluorophenyl)methylsulfanyl]phenoxy]phenyl]acetic acid (PubChem CID 143434491) has the molecular formula C21H15ClF2O3S and a molecular weight of 420.86 g/mol. Its IUPAC name is 2-[4-chloro-3-[2-fluoro-4-[(4-fluorophenyl)methylsulfanyl]phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-3-[2-fluoro-4-[(4-fluorophenyl)methylsulfanyl]phenoxy]phenyl]acetic acid
PubChem CID143434491
Molecular FormulaC21H15ClF2O3S
Molecular Weight420.86 g/mol
Exact Mass420.04
IUPAC Name2-[4-chloro-3-[2-fluoro-4-[(4-fluorophenyl)methylsulfanyl]phenoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Cl)c(Oc2ccc(SCc3ccc(F)cc3)cc2F)c1
InChIInChI=1S/C21H15ClF2O3S/c22-17-7-3-14(10-21(25)26)9-20(17)27-19-8-6-16(11-18(19)24)28-12-13-1-4-15(23)5-2-13/h1-9,11H,10,12H2,(H,25,26)
InChIKeyIDTRRVBLRDFMLB-UHFFFAOYSA-N
XLogP6.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.86
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[2-Chloro-4-(methylsulfonyl)phenoxy]-4-(trifluoromethyl)phenyl]propanoic acid
CID 11625977
3-[2-(2-Chloro-4-ethylsulfonylphenoxy)-4-(trifluoromethyl)phenyl]propanoic acid
CID 11647791
3-[2-(2-Chloro-4-ethylsulfonylphenoxy)-4-fluorophenyl]propanoic acid
CID 11675428
3-[2-(2-Chloro-4-methylsulfonylphenoxy)-4-fluorophenyl]propanoic acid
CID 11689279
2-[4-Chloro-3-[2-fluoro-4-[(4-fluorophenyl)methylsulfonyl]phenoxy]phenyl]acetic acid
CID 16122990
[3-[2-Chloro-4-(methylsulfonyl)phenoxy]-5-(trifluoromethyl)phenyl]acetic acid
CID 16123103
{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
[3-[2-Chloro-4-(phenylsulfonyl)phenoxy]-5-(trifluoromethyl)phenyl]acetic acid
CID 16123316
2-[3-(4-Benzylsulfonyl-2-fluorophenoxy)-5-chlorophenyl]acetic acid
CID 16123425

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[2-fluoro-4-[(4-fluorophenyl)methylsulfanyl]phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-chloro-3-[2-fluoro-4-[(4-fluorophenyl)methylsulfanyl]phenoxy]phenyl]acetic acid (CID 143434491) is 2-[4-chloro-3-[2-fluoro-4-[(4-fluorophenyl)methylsulfanyl]phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-chloro-3-[2-fluoro-4-[(4-fluorophenyl)methylsulfanyl]phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-chloro-3-[2-fluoro-4-[(4-fluorophenyl)methylsulfanyl]phenoxy]phenyl]acetic acid is O=C(O)Cc1ccc(Cl)c(Oc2ccc(SCc3ccc(F)cc3)cc2F)c1.
What is the InChIKey of 2-[4-chloro-3-[2-fluoro-4-[(4-fluorophenyl)methylsulfanyl]phenoxy]phenyl]acetic acid?
The InChIKey is IDTRRVBLRDFMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF2O3S/c22-17-7-3-14(10-21(25)26)9-20(17)27-19-8-6-16(11-18(19)24)28-12-13-1-4-15(23)5-2-13/h1-9,11H,10,12H2,(H,25,26).
What are the key properties of 2-[4-chloro-3-[2-fluoro-4-[(4-fluorophenyl)methylsulfanyl]phenoxy]phenyl]acetic acid?
2-[4-chloro-3-[2-fluoro-4-[(4-fluorophenyl)methylsulfanyl]phenoxy]phenyl]acetic acid has a molecular weight of 420.86 g/mol, XLogP of 6.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[2-fluoro-4-[(4-fluorophenyl)methylsulfanyl]phenoxy]phenyl]acetic acid is sourced from PubChem (CID 143434491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).