2-(4-chlorophenyl)sulfanyl-3-(2,5-dimethoxyphenyl)propanoic acid

C17H17ClO4S — CID 133241169

IUPAC2-(4-chlorophenyl)sulfanyl-3-(2,5-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc(OC)c(CC(Sc2ccc(Cl)cc2)C(=O)O)c1
InChIInChI=1S/C17H17ClO4S/c1-21-13-5-8-15(22-2)11(9-13)10-16(17(19)20)23-14-6-3-12(18)4-7-14/h3-9,16H,10H2,1-2H3,(H,19,20)
InChIKeyMOYMPBRVASTKFB-UHFFFAOYSA-N
MW352.84 g/mol
LogP4.15
Rot. Bonds7

About 2-(4-chlorophenyl)sulfanyl-3-(2,5-dimethoxyphenyl)propanoic acid

2-(4-chlorophenyl)sulfanyl-3-(2,5-dimethoxyphenyl)propanoic acid (PubChem CID 133241169) has the molecular formula C17H17ClO4S and a molecular weight of 352.84 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-3-(2,5-dimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-3-(2,5-dimethoxyphenyl)propanoic acid
PubChem CID133241169
Molecular FormulaC17H17ClO4S
Molecular Weight352.84 g/mol
Exact Mass352.05
IUPAC Name2-(4-chlorophenyl)sulfanyl-3-(2,5-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc(OC)c(CC(Sc2ccc(Cl)cc2)C(=O)O)c1
InChIInChI=1S/C17H17ClO4S/c1-21-13-5-8-15(22-2)11(9-13)10-16(17(19)20)23-14-6-3-12(18)4-7-14/h3-9,16H,10H2,1-2H3,(H,19,20)
InChIKeyMOYMPBRVASTKFB-UHFFFAOYSA-N
XLogP4.15
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.84
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-(5-chloro-2-methoxyphenyl)-2-phenylsulfanylpropanoic acid
CID 100547414
2-(4-chlorophenyl)sulfanyl-3-(3-methoxyphenyl)propanoic acid
CID 133241012
3-(5-chloro-2-phenoxyphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
CID 133241369
3-(4-chloro-2-methylphenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid
CID 133245513
3-(2-methoxyphenyl)-2-phenylsulfanylpropanoic acid
CID 133240979
(2R)-2-(4-chlorophenyl)sulfanyl-N-(2,5-dimethoxyphenyl)butanamide
CID 30390941
(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
3-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid
CID 133245393
(2R)-3-(3-chloro-4-methoxyphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
CID 100548020
(2R)-2-(4-chlorophenyl)sulfanyl-N-(2,4-dimethoxyphenyl)butanamide
CID 92684483
2-(4-chlorophenyl)sulfanyl-3-(4-phenoxyphenyl)propanoic acid
CID 133241111

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-3-(2,5-dimethoxyphenyl)propanoic acid?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-3-(2,5-dimethoxyphenyl)propanoic acid (CID 133241169) is 2-(4-chlorophenyl)sulfanyl-3-(2,5-dimethoxyphenyl)propanoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-3-(2,5-dimethoxyphenyl)propanoic acid?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-3-(2,5-dimethoxyphenyl)propanoic acid is COc1ccc(OC)c(CC(Sc2ccc(Cl)cc2)C(=O)O)c1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-3-(2,5-dimethoxyphenyl)propanoic acid?
The InChIKey is MOYMPBRVASTKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO4S/c1-21-13-5-8-15(22-2)11(9-13)10-16(17(19)20)23-14-6-3-12(18)4-7-14/h3-9,16H,10H2,1-2H3,(H,19,20).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-3-(2,5-dimethoxyphenyl)propanoic acid?
2-(4-chlorophenyl)sulfanyl-3-(2,5-dimethoxyphenyl)propanoic acid has a molecular weight of 352.84 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-3-(2,5-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 133241169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).