(2R)-3-(5-chloro-2-methoxyphenyl)-2-phenylsulfanylpropanoic acid

C16H15ClO3S — CID 100547414

IUPAC(2R)-3-(5-chloro-2-methoxyphenyl)-2-phenylsulfanylpropanoic acid
SMILESCOc1ccc(Cl)cc1C[C@@H](Sc1ccccc1)C(=O)O
InChIInChI=1S/C16H15ClO3S/c1-20-14-8-7-12(17)9-11(14)10-15(16(18)19)21-13-5-3-2-4-6-13/h2-9,15H,10H2,1H3,(H,18,19)/t15-/m1/s1
InChIKeyZITFHHVFECHZJG-OAHLLOKOSA-N
MW322.81 g/mol
LogP4.14
Rot. Bonds6

About (2R)-3-(5-chloro-2-methoxyphenyl)-2-phenylsulfanylpropanoic acid

(2R)-3-(5-chloro-2-methoxyphenyl)-2-phenylsulfanylpropanoic acid (PubChem CID 100547414) has the molecular formula C16H15ClO3S and a molecular weight of 322.81 g/mol. Its IUPAC name is (2R)-3-(5-chloro-2-methoxyphenyl)-2-phenylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-(5-chloro-2-methoxyphenyl)-2-phenylsulfanylpropanoic acid
PubChem CID100547414
Molecular FormulaC16H15ClO3S
Molecular Weight322.81 g/mol
Exact Mass322.04
IUPAC Name(2R)-3-(5-chloro-2-methoxyphenyl)-2-phenylsulfanylpropanoic acid
SMILESCOc1ccc(Cl)cc1C[C@@H](Sc1ccccc1)C(=O)O
InChIInChI=1S/C16H15ClO3S/c1-20-14-8-7-12(17)9-11(14)10-15(16(18)19)21-13-5-3-2-4-6-13/h2-9,15H,10H2,1H3,(H,18,19)/t15-/m1/s1
InChIKeyZITFHHVFECHZJG-OAHLLOKOSA-N
XLogP4.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.81
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)sulfanyl-3-(2,5-dimethoxyphenyl)propanoic acid
CID 133241169
3-(2-methoxyphenyl)-2-phenylsulfanylpropanoic acid
CID 133240979
(2S)-3-(5-chloro-2-methylphenyl)-2-phenylsulfanylpropanoic acid
CID 100537924
3-(5-chloro-2-phenoxyphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
CID 133241369
3-(5-chloro-2-methoxyphenyl)-2-(2-methoxyphenoxy)propanoic acid
CID 133241219
2-(5-chloro-2-methoxyphenyl)-2-phenylsulfanylacetic acid
CID 155933420
3-(5-chloro-2-methoxyphenyl)-2-methyl-1-phenylpropan-1-one
CID 104844961
(2S)-2-(4-chlorophenyl)sulfanyl-3-(2-ethoxyphenyl)propanoic acid
CID 100543923
3-(4-chloro-2-methylphenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid
CID 133245513
3-(5-chloro-2-methoxyphenyl)-2-(4-propan-2-ylphenyl)propanoic acid
CID 82141717
(2S)-3-(5-chloro-2-methoxyphenyl)-2-(4-chlorophenoxy)propanoic acid
CID 100547133
(2R)-3-(5-chloro-2-methoxyphenyl)-2-(4-chlorophenoxy)propanoic acid
CID 100547124

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(5-chloro-2-methoxyphenyl)-2-phenylsulfanylpropanoic acid?
The IUPAC name of (2R)-3-(5-chloro-2-methoxyphenyl)-2-phenylsulfanylpropanoic acid (CID 100547414) is (2R)-3-(5-chloro-2-methoxyphenyl)-2-phenylsulfanylpropanoic acid.
What is the SMILES notation for (2R)-3-(5-chloro-2-methoxyphenyl)-2-phenylsulfanylpropanoic acid?
The canonical SMILES for (2R)-3-(5-chloro-2-methoxyphenyl)-2-phenylsulfanylpropanoic acid is COc1ccc(Cl)cc1C[C@@H](Sc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-3-(5-chloro-2-methoxyphenyl)-2-phenylsulfanylpropanoic acid?
The InChIKey is ZITFHHVFECHZJG-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H15ClO3S/c1-20-14-8-7-12(17)9-11(14)10-15(16(18)19)21-13-5-3-2-4-6-13/h2-9,15H,10H2,1H3,(H,18,19)/t15-/m1/s1.
What are the key properties of (2R)-3-(5-chloro-2-methoxyphenyl)-2-phenylsulfanylpropanoic acid?
(2R)-3-(5-chloro-2-methoxyphenyl)-2-phenylsulfanylpropanoic acid has a molecular weight of 322.81 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(5-chloro-2-methoxyphenyl)-2-phenylsulfanylpropanoic acid is sourced from PubChem (CID 100547414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).