3-(5-chloro-2-phenoxyphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid

C22H19ClO3S — CID 133241369

IUPAC3-(5-chloro-2-phenoxyphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
SMILESCc1ccc(SC(Cc2cc(Cl)ccc2Oc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C22H19ClO3S/c1-15-7-10-19(11-8-15)27-21(22(24)25)14-16-13-17(23)9-12-20(16)26-18-5-3-2-4-6-18/h2-13,21H,14H2,1H3,(H,24,25)
InChIKeyDRQJCKPFUMLUPQ-UHFFFAOYSA-N
MW398.91 g/mol
LogP6.23
Rot. Bonds7

About 3-(5-chloro-2-phenoxyphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid

3-(5-chloro-2-phenoxyphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid (PubChem CID 133241369) has the molecular formula C22H19ClO3S and a molecular weight of 398.91 g/mol. Its IUPAC name is 3-(5-chloro-2-phenoxyphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(5-chloro-2-phenoxyphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
PubChem CID133241369
Molecular FormulaC22H19ClO3S
Molecular Weight398.91 g/mol
Exact Mass398.07
IUPAC Name3-(5-chloro-2-phenoxyphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
SMILESCc1ccc(SC(Cc2cc(Cl)ccc2Oc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C22H19ClO3S/c1-15-7-10-19(11-8-15)27-21(22(24)25)14-16-13-17(23)9-12-20(16)26-18-5-3-2-4-6-18/h2-13,21H,14H2,1H3,(H,24,25)
InChIKeyDRQJCKPFUMLUPQ-UHFFFAOYSA-N
XLogP6.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.91
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-(5-chloro-2-methoxyphenyl)-2-phenylsulfanylpropanoic acid
CID 100547414
(2S)-3-(5-chloro-2-methylphenyl)-2-phenylsulfanylpropanoic acid
CID 100537924
3-(5-chloro-2-phenoxyphenyl)-2-(3,5-dimethylphenoxy)propanoic acid
CID 133241357
(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(3,5-dimethylphenoxy)propanoic acid
CID 100550176
2-(4-chlorophenyl)sulfanyl-3-(2,5-dimethoxyphenyl)propanoic acid
CID 133241169
(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(dimethylamino)propanoic acid
CID 100554122
2-(4-chlorophenyl)sulfanyl-3-(4-phenoxyphenyl)propanoic acid
CID 133241111
3-(4-chloro-2-methylphenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid
CID 133245513
(2S)-2-(4-chlorophenyl)sulfanyl-3-(2-ethoxyphenyl)propanoic acid
CID 100543923
(2S)-3-(5-chloro-2-phenoxyphenyl)-2-(3,4-dimethylphenoxy)propanoic acid
CID 100550322
2-(4-chlorophenoxy)-3-(5-chloro-2-phenoxyphenyl)propanoic acid
CID 133241354
(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100550207

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-phenoxyphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid?
The IUPAC name of 3-(5-chloro-2-phenoxyphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid (CID 133241369) is 3-(5-chloro-2-phenoxyphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(5-chloro-2-phenoxyphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid?
The canonical SMILES for 3-(5-chloro-2-phenoxyphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid is Cc1ccc(SC(Cc2cc(Cl)ccc2Oc2ccccc2)C(=O)O)cc1.
What is the InChIKey of 3-(5-chloro-2-phenoxyphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid?
The InChIKey is DRQJCKPFUMLUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClO3S/c1-15-7-10-19(11-8-15)27-21(22(24)25)14-16-13-17(23)9-12-20(16)26-18-5-3-2-4-6-18/h2-13,21H,14H2,1H3,(H,24,25).
What are the key properties of 3-(5-chloro-2-phenoxyphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid?
3-(5-chloro-2-phenoxyphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid has a molecular weight of 398.91 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-phenoxyphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid is sourced from PubChem (CID 133241369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).