2-(4-chlorophenyl)sulfanyl-3-(4-phenoxyphenyl)propanoic acid

C21H17ClO3S — CID 133241111

IUPAC2-(4-chlorophenyl)sulfanyl-3-(4-phenoxyphenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(Oc2ccccc2)cc1)Sc1ccc(Cl)cc1
InChIInChI=1S/C21H17ClO3S/c22-16-8-12-19(13-9-16)26-20(21(23)24)14-15-6-10-18(11-7-15)25-17-4-2-1-3-5-17/h1-13,20H,14H2,(H,23,24)
InChIKeyDZGKWLNDJXZSIK-UHFFFAOYSA-N
MW384.88 g/mol
LogP5.92
Rot. Bonds7

About 2-(4-chlorophenyl)sulfanyl-3-(4-phenoxyphenyl)propanoic acid

2-(4-chlorophenyl)sulfanyl-3-(4-phenoxyphenyl)propanoic acid (PubChem CID 133241111) has the molecular formula C21H17ClO3S and a molecular weight of 384.88 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-3-(4-phenoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-3-(4-phenoxyphenyl)propanoic acid
PubChem CID133241111
Molecular FormulaC21H17ClO3S
Molecular Weight384.88 g/mol
Exact Mass384.06
IUPAC Name2-(4-chlorophenyl)sulfanyl-3-(4-phenoxyphenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(Oc2ccccc2)cc1)Sc1ccc(Cl)cc1
InChIInChI=1S/C21H17ClO3S/c22-16-8-12-19(13-9-16)26-20(21(23)24)14-15-6-10-18(11-7-15)25-17-4-2-1-3-5-17/h1-13,20H,14H2,(H,23,24)
InChIKeyDZGKWLNDJXZSIK-UHFFFAOYSA-N
XLogP5.92
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 ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid
CID 133245393
(2S)-2-(4-chlorophenyl)sulfanyl-3-(4-ethylphenyl)propanoic acid
CID 100530642
2-(4-chlorophenyl)sulfanyl-3-(3-methoxyphenyl)propanoic acid
CID 133241012
3-(5-chloro-2-phenoxyphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
CID 133241369
(2S)-3-(3-bromophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid
CID 100535033
(2S)-2-(4-chlorophenyl)sulfanyl-3-(2-ethoxyphenyl)propanoic acid
CID 100543923
2-phenylsulfanyl-3-[4-[2-(4-phenylsulfanylphenyl)ethoxy]phenyl]propanoic acid
CID 70031381
(2R)-3-(4-iodophenyl)-2-phenylsulfanylpropanoic acid
CID 100536004
3-(4-ethylphenyl)-2-phenylsulfanylpropanoic acid
CID 133245239
(2R)-3-(4-ethylphenyl)-2-phenylsulfanylpropanoic acid
CID 100530594
(2S)-3-(3-chlorophenyl)-2-phenylsulfanylpropanoic acid
CID 100534047
2-(4-chlorophenyl)sulfanyl-3-(2,5-dimethoxyphenyl)propanoic acid
CID 133241169

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-3-(4-phenoxyphenyl)propanoic acid?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-3-(4-phenoxyphenyl)propanoic acid (CID 133241111) is 2-(4-chlorophenyl)sulfanyl-3-(4-phenoxyphenyl)propanoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-3-(4-phenoxyphenyl)propanoic acid?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-3-(4-phenoxyphenyl)propanoic acid is O=C(O)C(Cc1ccc(Oc2ccccc2)cc1)Sc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-3-(4-phenoxyphenyl)propanoic acid?
The InChIKey is DZGKWLNDJXZSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClO3S/c22-16-8-12-19(13-9-16)26-20(21(23)24)14-15-6-10-18(11-7-15)25-17-4-2-1-3-5-17/h1-13,20H,14H2,(H,23,24).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-3-(4-phenoxyphenyl)propanoic acid?
2-(4-chlorophenyl)sulfanyl-3-(4-phenoxyphenyl)propanoic acid has a molecular weight of 384.88 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-3-(4-phenoxyphenyl)propanoic acid is sourced from PubChem (CID 133241111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).