2-(5-chloro-2-methoxyphenyl)-2-phenylsulfanylacetic acid

C15H13ClO3S — CID 155933420

IUPAC2-(5-chloro-2-methoxyphenyl)-2-phenylsulfanylacetic acid
SMILESCOc1ccc(Cl)cc1C(Sc1ccccc1)C(=O)O
InChIInChI=1S/C15H13ClO3S/c1-19-13-8-7-10(16)9-12(13)14(15(17)18)20-11-5-3-2-4-6-11/h2-9,14H,1H3,(H,17,18)
InChIKeyAXNJOGWIAAKIAZ-UHFFFAOYSA-N
MW308.79 g/mol
LogP4.27
Rot. Bonds5

About 2-(5-chloro-2-methoxyphenyl)-2-phenylsulfanylacetic acid

2-(5-chloro-2-methoxyphenyl)-2-phenylsulfanylacetic acid (PubChem CID 155933420) has the molecular formula C15H13ClO3S and a molecular weight of 308.79 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxyphenyl)-2-phenylsulfanylacetic acid.

Molecular Properties

Compound Name2-(5-chloro-2-methoxyphenyl)-2-phenylsulfanylacetic acid
PubChem CID155933420
Molecular FormulaC15H13ClO3S
Molecular Weight308.79 g/mol
Exact Mass308.03
IUPAC Name2-(5-chloro-2-methoxyphenyl)-2-phenylsulfanylacetic acid
SMILESCOc1ccc(Cl)cc1C(Sc1ccccc1)C(=O)O
InChIInChI=1S/C15H13ClO3S/c1-19-13-8-7-10(16)9-12(13)14(15(17)18)20-11-5-3-2-4-6-11/h2-9,14H,1H3,(H,17,18)
InChIKeyAXNJOGWIAAKIAZ-UHFFFAOYSA-N
XLogP4.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-(5-chloro-2-methoxyphenyl)-2-phenylsulfanylpropanoic acid
CID 100547414
(2R)-N-(5-chloro-2-methoxyphenyl)-2-phenyl-2-phenylsulfanylacetamide
CID 1371327
1-(5-chloro-2-methoxyphenyl)-2-phenylsulfanylethanol
CID 65141873
2-(5-chloro-2-methoxyphenyl)-4-methylpentanoic acid
CID 82089067
1-(5-chloro-2-methoxyphenyl)-3-[[(2R)-2-phenyl-2-phenylsulfanylacetyl]amino]thiourea
CID 2209051
2-chloro-2-(5-chloro-2-methoxyphenyl)acetamide
CID 138607352
methyl (2S)-2-amino-2-(5-chloro-2-methoxyphenyl)acetate
CID 171215055
2-(5-chloro-2-methoxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)acetic acid
CID 146381555
2-(5-chloro-2-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)propanoic acid
CID 83950557
(5-chloro-2-methoxyphenyl)sulfanylformic acid
CID 117033458
(5-chloro-2-methoxyphenyl)-(2-methoxyphenyl)methanamine
CID 55116277
4-chloro-2-[(5-chloro-2-methoxyphenyl)-(2-chlorophenyl)methyl]-1-methoxybenzene
CID 56601836

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxyphenyl)-2-phenylsulfanylacetic acid?
The IUPAC name of 2-(5-chloro-2-methoxyphenyl)-2-phenylsulfanylacetic acid (CID 155933420) is 2-(5-chloro-2-methoxyphenyl)-2-phenylsulfanylacetic acid.
What is the SMILES notation for 2-(5-chloro-2-methoxyphenyl)-2-phenylsulfanylacetic acid?
The canonical SMILES for 2-(5-chloro-2-methoxyphenyl)-2-phenylsulfanylacetic acid is COc1ccc(Cl)cc1C(Sc1ccccc1)C(=O)O.
What is the InChIKey of 2-(5-chloro-2-methoxyphenyl)-2-phenylsulfanylacetic acid?
The InChIKey is AXNJOGWIAAKIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO3S/c1-19-13-8-7-10(16)9-12(13)14(15(17)18)20-11-5-3-2-4-6-11/h2-9,14H,1H3,(H,17,18).
What are the key properties of 2-(5-chloro-2-methoxyphenyl)-2-phenylsulfanylacetic acid?
2-(5-chloro-2-methoxyphenyl)-2-phenylsulfanylacetic acid has a molecular weight of 308.79 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxyphenyl)-2-phenylsulfanylacetic acid is sourced from PubChem (CID 155933420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).