(2S)-2-(4-chlorophenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid

C21H17ClO3S — CID 100549506

IUPAC(2S)-2-(4-chlorophenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1Sc1ccccc1)Oc1ccc(Cl)cc1
InChIInChI=1S/C21H17ClO3S/c22-16-10-12-17(13-11-16)25-19(21(23)24)14-15-6-4-5-9-20(15)26-18-7-2-1-3-8-18/h1-13,19H,14H2,(H,23,24)/t19-/m0/s1
InChIKeyREFFRAFKPOUICB-IBGZPJMESA-N
MW384.88 g/mol
LogP5.57
Rot. Bonds7

About (2S)-2-(4-chlorophenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid

(2S)-2-(4-chlorophenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid (PubChem CID 100549506) has the molecular formula C21H17ClO3S and a molecular weight of 384.88 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid
PubChem CID100549506
Molecular FormulaC21H17ClO3S
Molecular Weight384.88 g/mol
Exact Mass384.06
IUPAC Name(2S)-2-(4-chlorophenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1Sc1ccccc1)Oc1ccc(Cl)cc1
InChIInChI=1S/C21H17ClO3S/c22-16-10-12-17(13-11-16)25-19(21(23)24)14-15-6-4-5-9-20(15)26-18-7-2-1-3-8-18/h1-13,19H,14H2,(H,23,24)/t19-/m0/s1
InChIKeyREFFRAFKPOUICB-IBGZPJMESA-N
XLogP5.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.88
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-(4-chlorophenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(4-methoxyphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100549683
(2S)-2-(4-methylphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100549442
(2R)-2-(3,4-dimethylphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100549730
2-(4-chlorophenoxy)-3-(2-fluorophenyl)propanoic acid
CID 57395675
2-methoxy-3-(2-phenylsulfanylphenyl)propanoic acid
CID 133239287
2-(4-chlorophenoxy)-3-(2-methoxyphenyl)propanoic acid
CID 133240973
2-naphthalen-1-yloxy-3-(2-phenylsulfanylphenyl)propanoic acid
CID 133241337
(2S)-3-(2-phenylsulfanylphenyl)-2-propan-2-yloxypropanoic acid
CID 100549910
(2S)-2-(4-chlorophenoxy)-3-(2,3-dimethylphenyl)propanoic acid
CID 100526025
(2S)-3-(2-chlorophenyl)-2-phenoxypropanoic acid
CID 99646181
2-(4-chlorophenoxy)-3-(5-chloro-2-phenoxyphenyl)propanoic acid
CID 133241354
(2R)-3-(4-chlorophenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100534298

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid?
The IUPAC name of (2S)-2-(4-chlorophenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid (CID 100549506) is (2S)-2-(4-chlorophenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(4-chlorophenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(4-chlorophenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid is O=C(O)[C@H](Cc1ccccc1Sc1ccccc1)Oc1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-(4-chlorophenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid?
The InChIKey is REFFRAFKPOUICB-IBGZPJMESA-N. The full InChI is InChI=1S/C21H17ClO3S/c22-16-10-12-17(13-11-16)25-19(21(23)24)14-15-6-4-5-9-20(15)26-18-7-2-1-3-8-18/h1-13,19H,14H2,(H,23,24)/t19-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid?
(2S)-2-(4-chlorophenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid has a molecular weight of 384.88 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid is sourced from PubChem (CID 100549506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).