2-[2-(2-acetylphenyl)sulfanyl-5-chlorophenyl]acetic acid

C16H13ClO3S — CID 91875824

IUPAC2-[2-(2-acetylphenyl)sulfanyl-5-chlorophenyl]acetic acid
SMILESCC(=O)c1ccccc1Sc1ccc(Cl)cc1CC(=O)O
InChIInChI=1S/C16H13ClO3S/c1-10(18)13-4-2-3-5-15(13)21-14-7-6-12(17)8-11(14)9-16(19)20/h2-8H,9H2,1H3,(H,19,20)
InChIKeyOFJITBNOZMQIIV-UHFFFAOYSA-N
MW320.80 g/mol
LogP4.32
Rot. Bonds5

About 2-[2-(2-acetylphenyl)sulfanyl-5-chlorophenyl]acetic acid

2-[2-(2-acetylphenyl)sulfanyl-5-chlorophenyl]acetic acid (PubChem CID 91875824) has the molecular formula C16H13ClO3S and a molecular weight of 320.80 g/mol. Its IUPAC name is 2-[2-(2-acetylphenyl)sulfanyl-5-chlorophenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-acetylphenyl)sulfanyl-5-chlorophenyl]acetic acid
PubChem CID91875824
Molecular FormulaC16H13ClO3S
Molecular Weight320.80 g/mol
Exact Mass320.03
IUPAC Name2-[2-(2-acetylphenyl)sulfanyl-5-chlorophenyl]acetic acid
SMILESCC(=O)c1ccccc1Sc1ccc(Cl)cc1CC(=O)O
InChIInChI=1S/C16H13ClO3S/c1-10(18)13-4-2-3-5-15(13)21-14-7-6-12(17)8-11(14)9-16(19)20/h2-8H,9H2,1H3,(H,19,20)
InChIKeyOFJITBNOZMQIIV-UHFFFAOYSA-N
XLogP4.32
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-chloro-2-(4-chlorophenyl)sulfanylphenyl]acetic acid
CID 12957639
1-[2-(2,4-dimethylphenyl)sulfanylphenyl]ethanone
CID 14797593
1-[5-chloro-2-[2-(4-methylpiperazine-1-carbonyl)phenyl]sulfanylphenyl]ethanone;hydrochloride
CID 3022126
3-(2-acetyl-4-chlorophenyl)sulfanylbutanoic acid
CID 70989078
2-(2-aminophenyl)sulfanyl-5-chlorobenzoic acid
CID 1201728
1-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N,N-dimethylmethanamine;oxalic acid
CID 16641181
[2-(2-ethylphenyl)sulfanylphenyl]-phenylmethanone
CID 174908112
2-[2-[(6-chloro-2-methyl-1H-indol-3-yl)sulfanyl]phenyl]acetic acid
CID 56839997
2-[2-(2,3-dichlorophenyl)sulfanylphenyl]acetic acid
CID 12742097
2-[4-(carboxymethyl)phenyl]sulfanyl-5-chlorobenzoic acid
CID 91876940
2-(5-methyl-2-phenylsulfanylphenyl)acetic acid
CID 12539105
1-[3-chloro-2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]ethanone
CID 130298426

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-acetylphenyl)sulfanyl-5-chlorophenyl]acetic acid?
The IUPAC name of 2-[2-(2-acetylphenyl)sulfanyl-5-chlorophenyl]acetic acid (CID 91875824) is 2-[2-(2-acetylphenyl)sulfanyl-5-chlorophenyl]acetic acid.
What is the SMILES notation for 2-[2-(2-acetylphenyl)sulfanyl-5-chlorophenyl]acetic acid?
The canonical SMILES for 2-[2-(2-acetylphenyl)sulfanyl-5-chlorophenyl]acetic acid is CC(=O)c1ccccc1Sc1ccc(Cl)cc1CC(=O)O.
What is the InChIKey of 2-[2-(2-acetylphenyl)sulfanyl-5-chlorophenyl]acetic acid?
The InChIKey is OFJITBNOZMQIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO3S/c1-10(18)13-4-2-3-5-15(13)21-14-7-6-12(17)8-11(14)9-16(19)20/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of 2-[2-(2-acetylphenyl)sulfanyl-5-chlorophenyl]acetic acid?
2-[2-(2-acetylphenyl)sulfanyl-5-chlorophenyl]acetic acid has a molecular weight of 320.80 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-acetylphenyl)sulfanyl-5-chlorophenyl]acetic acid is sourced from PubChem (CID 91875824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).