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

C17H17ClO3S — CID 133241059

IUPAC2-(4-chlorophenyl)sulfanyl-3-(2-ethoxyphenyl)propanoic acid
SMILESCCOc1ccccc1CC(Sc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C17H17ClO3S/c1-2-21-15-6-4-3-5-12(15)11-16(17(19)20)22-14-9-7-13(18)8-10-14/h3-10,16H,2,11H2,1H3,(H,19,20)
InChIKeyYHCQCGLEWDBWHB-UHFFFAOYSA-N
MW336.84 g/mol
LogP4.53
Rot. Bonds7

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

2-(4-chlorophenyl)sulfanyl-3-(2-ethoxyphenyl)propanoic acid (PubChem CID 133241059) has the molecular formula C17H17ClO3S and a molecular weight of 336.84 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-3-(2-ethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-3-(2-ethoxyphenyl)propanoic acid
PubChem CID133241059
Molecular FormulaC17H17ClO3S
Molecular Weight336.84 g/mol
Exact Mass336.06
IUPAC Name2-(4-chlorophenyl)sulfanyl-3-(2-ethoxyphenyl)propanoic acid
SMILESCCOc1ccccc1CC(Sc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C17H17ClO3S/c1-2-21-15-6-4-3-5-12(15)11-16(17(19)20)22-14-9-7-13(18)8-10-14/h3-10,16H,2,11H2,1H3,(H,19,20)
InChIKeyYHCQCGLEWDBWHB-UHFFFAOYSA-N
XLogP4.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.84
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2-Methoxy-2-oxoethyl)phenyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 24979800
5-(2-Chlorophenyl)sulfanyl-2-(2-ethoxyphenyl)-4-hydroxy-2,3-dihydropyran-6-one
CID 118723149
2-[3-[2-(4-Chlorophenyl)ethoxy]phenyl]sulfanyl-2-methylpropanoic acid
CID 10315908
2-[3-Chloro-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylphenyl]acetic acid
CID 11166708
4-Chloro-2-[4-(ethylsulfonyl)-2-(trifluoromethyl)phenoxy]-benzenepropanoic acid
CID 11568297
3-[4-Chloro-2-(2-fluoro-4-methylsulfonylphenoxy)phenyl]propanoic acid
CID 11667882
3-[2-(2-Chloro-4-ethylsulfonylphenoxy)-4-fluorophenyl]propanoic acid
CID 11675428
Methyl 2-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-2,3-dihydrochromen-4-yl]acetate
CID 24875528
Methyl 2-[4-(4-chlorophenyl)sulfinyl-5,8-difluoro-2,3-dihydrochromen-4-yl]acetate
CID 70315733
2-[3-(4-Benzylsulfanyl-2-fluorophenoxy)-5-chlorophenyl]acetic acid
CID 143434464
2-[3-Chloro-5-[4-ethylsulfanyl-2-(trifluoromethyl)phenoxy]phenyl]acetic acid
CID 143434490
2-[3-(2-Chloro-4-ethylsulfanylphenoxy)-5-fluorophenyl]acetic acid
CID 143434497

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-3-(2-ethoxyphenyl)propanoic acid?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-3-(2-ethoxyphenyl)propanoic acid (CID 133241059) is 2-(4-chlorophenyl)sulfanyl-3-(2-ethoxyphenyl)propanoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-3-(2-ethoxyphenyl)propanoic acid?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-3-(2-ethoxyphenyl)propanoic acid is CCOc1ccccc1CC(Sc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-3-(2-ethoxyphenyl)propanoic acid?
The InChIKey is YHCQCGLEWDBWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO3S/c1-2-21-15-6-4-3-5-12(15)11-16(17(19)20)22-14-9-7-13(18)8-10-14/h3-10,16H,2,11H2,1H3,(H,19,20).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-3-(2-ethoxyphenyl)propanoic acid?
2-(4-chlorophenyl)sulfanyl-3-(2-ethoxyphenyl)propanoic acid has a molecular weight of 336.84 g/mol, XLogP of 4.53, 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-(2-ethoxyphenyl)propanoic acid is sourced from PubChem (CID 133241059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).