2-[3-(2-chloro-4-ethylsulfanylphenoxy)-5-fluorophenyl]acetic acid

C16H14ClFO3S — CID 143434497

IUPAC2-[3-(2-chloro-4-ethylsulfanylphenoxy)-5-fluorophenyl]acetic acid
SMILESCCSc1ccc(Oc2cc(F)cc(CC(=O)O)c2)c(Cl)c1
InChIInChI=1S/C16H14ClFO3S/c1-2-22-13-3-4-15(14(17)9-13)21-12-6-10(7-16(19)20)5-11(18)8-12/h3-6,8-9H,2,7H2,1H3,(H,19,20)
InChIKeyDKQUCWNBXLFYBH-UHFFFAOYSA-N
MW340.80 g/mol
LogP5.01
Rot. Bonds6

About 2-[3-(2-chloro-4-ethylsulfanylphenoxy)-5-fluorophenyl]acetic acid

2-[3-(2-chloro-4-ethylsulfanylphenoxy)-5-fluorophenyl]acetic acid (PubChem CID 143434497) has the molecular formula C16H14ClFO3S and a molecular weight of 340.80 g/mol. Its IUPAC name is 2-[3-(2-chloro-4-ethylsulfanylphenoxy)-5-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(2-chloro-4-ethylsulfanylphenoxy)-5-fluorophenyl]acetic acid
PubChem CID143434497
Molecular FormulaC16H14ClFO3S
Molecular Weight340.80 g/mol
Exact Mass340.03
IUPAC Name2-[3-(2-chloro-4-ethylsulfanylphenoxy)-5-fluorophenyl]acetic acid
SMILESCCSc1ccc(Oc2cc(F)cc(CC(=O)O)c2)c(Cl)c1
InChIInChI=1S/C16H14ClFO3S/c1-2-22-13-3-4-15(14(17)9-13)21-12-6-10(7-16(19)20)5-11(18)8-12/h3-6,8-9H,2,7H2,1H3,(H,19,20)
InChIKeyDKQUCWNBXLFYBH-UHFFFAOYSA-N
XLogP5.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.80
LogP ≤ 55.01
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
{2-[2-Chloro-4-(methylsulfonyl)phenoxy]-4-fluorophenyl}acetic acid
CID 11660456
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-[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-(2-chloro-4-ethylsulfanylphenoxy)-5-fluorophenyl]acetic acid?
The IUPAC name of 2-[3-(2-chloro-4-ethylsulfanylphenoxy)-5-fluorophenyl]acetic acid (CID 143434497) is 2-[3-(2-chloro-4-ethylsulfanylphenoxy)-5-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[3-(2-chloro-4-ethylsulfanylphenoxy)-5-fluorophenyl]acetic acid?
The canonical SMILES for 2-[3-(2-chloro-4-ethylsulfanylphenoxy)-5-fluorophenyl]acetic acid is CCSc1ccc(Oc2cc(F)cc(CC(=O)O)c2)c(Cl)c1.
What is the InChIKey of 2-[3-(2-chloro-4-ethylsulfanylphenoxy)-5-fluorophenyl]acetic acid?
The InChIKey is DKQUCWNBXLFYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFO3S/c1-2-22-13-3-4-15(14(17)9-13)21-12-6-10(7-16(19)20)5-11(18)8-12/h3-6,8-9H,2,7H2,1H3,(H,19,20).
What are the key properties of 2-[3-(2-chloro-4-ethylsulfanylphenoxy)-5-fluorophenyl]acetic acid?
2-[3-(2-chloro-4-ethylsulfanylphenoxy)-5-fluorophenyl]acetic acid has a molecular weight of 340.80 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chloro-4-ethylsulfanylphenoxy)-5-fluorophenyl]acetic acid is sourced from PubChem (CID 143434497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).