2-[3-[4-benzylsulfanyl-2-(trifluoromethyl)phenoxy]-5-chlorophenyl]acetic acid

C22H16ClF3O3S — CID 143434468

IUPAC2-[3-[4-benzylsulfanyl-2-(trifluoromethyl)phenoxy]-5-chlorophenyl]acetic acid
SMILESO=C(O)Cc1cc(Cl)cc(Oc2ccc(SCc3ccccc3)cc2C(F)(F)F)c1
InChIInChI=1S/C22H16ClF3O3S/c23-16-8-15(10-21(27)28)9-17(11-16)29-20-7-6-18(12-19(20)22(24,25)26)30-13-14-4-2-1-3-5-14/h1-9,11-12H,10,13H2,(H,27,28)
InChIKeySKSQIAFAYZDXAX-UHFFFAOYSA-N
MW452.88 g/mol
LogP7.07
Rot. Bonds7

About 2-[3-[4-benzylsulfanyl-2-(trifluoromethyl)phenoxy]-5-chlorophenyl]acetic acid

2-[3-[4-benzylsulfanyl-2-(trifluoromethyl)phenoxy]-5-chlorophenyl]acetic acid (PubChem CID 143434468) has the molecular formula C22H16ClF3O3S and a molecular weight of 452.88 g/mol. Its IUPAC name is 2-[3-[4-benzylsulfanyl-2-(trifluoromethyl)phenoxy]-5-chlorophenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-benzylsulfanyl-2-(trifluoromethyl)phenoxy]-5-chlorophenyl]acetic acid
PubChem CID143434468
Molecular FormulaC22H16ClF3O3S
Molecular Weight452.88 g/mol
Exact Mass452.05
IUPAC Name2-[3-[4-benzylsulfanyl-2-(trifluoromethyl)phenoxy]-5-chlorophenyl]acetic acid
SMILESO=C(O)Cc1cc(Cl)cc(Oc2ccc(SCc3ccccc3)cc2C(F)(F)F)c1
InChIInChI=1S/C22H16ClF3O3S/c23-16-8-15(10-21(27)28)9-17(11-16)29-20-7-6-18(12-19(20)22(24,25)26)30-13-14-4-2-1-3-5-14/h1-9,11-12H,10,13H2,(H,27,28)
InChIKeySKSQIAFAYZDXAX-UHFFFAOYSA-N
XLogP7.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.88
LogP ≤ 57.07
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]-benzenepropanoic acid
CID 11718760
2-[4-Chloro-3-[2-fluoro-4-[(4-fluorophenyl)methylsulfonyl]phenoxy]phenyl]acetic acid
CID 16122990
{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
2-[3-Chloro-5-[4-ethylsulfonyl-2-(trifluoromethyl)phenoxy]phenyl]acetic acid
CID 16123314
2-[3-(4-Benzylsulfonyl-2-fluorophenoxy)-5-chlorophenyl]acetic acid
CID 16123425
2-[3-Chloro-5-[2-fluoro-4-[(3-fluorophenyl)methylsulfonyl]phenoxy]phenyl]acetic acid
CID 16123426
2-[3-[4-Benzylsulfonyl-2-(trifluoromethyl)phenoxy]-5-chlorophenyl]acetic acid
CID 16123427

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-benzylsulfanyl-2-(trifluoromethyl)phenoxy]-5-chlorophenyl]acetic acid?
The IUPAC name of 2-[3-[4-benzylsulfanyl-2-(trifluoromethyl)phenoxy]-5-chlorophenyl]acetic acid (CID 143434468) is 2-[3-[4-benzylsulfanyl-2-(trifluoromethyl)phenoxy]-5-chlorophenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-benzylsulfanyl-2-(trifluoromethyl)phenoxy]-5-chlorophenyl]acetic acid?
The canonical SMILES for 2-[3-[4-benzylsulfanyl-2-(trifluoromethyl)phenoxy]-5-chlorophenyl]acetic acid is O=C(O)Cc1cc(Cl)cc(Oc2ccc(SCc3ccccc3)cc2C(F)(F)F)c1.
What is the InChIKey of 2-[3-[4-benzylsulfanyl-2-(trifluoromethyl)phenoxy]-5-chlorophenyl]acetic acid?
The InChIKey is SKSQIAFAYZDXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3O3S/c23-16-8-15(10-21(27)28)9-17(11-16)29-20-7-6-18(12-19(20)22(24,25)26)30-13-14-4-2-1-3-5-14/h1-9,11-12H,10,13H2,(H,27,28).
What are the key properties of 2-[3-[4-benzylsulfanyl-2-(trifluoromethyl)phenoxy]-5-chlorophenyl]acetic acid?
2-[3-[4-benzylsulfanyl-2-(trifluoromethyl)phenoxy]-5-chlorophenyl]acetic acid has a molecular weight of 452.88 g/mol, XLogP of 7.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-benzylsulfanyl-2-(trifluoromethyl)phenoxy]-5-chlorophenyl]acetic acid is sourced from PubChem (CID 143434468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).