2-(4-acetylphenyl)sulfanylbenzoic acid

C15H12O3S — CID 43627891

IUPAC2-(4-acetylphenyl)sulfanylbenzoic acid
SMILESCC(=O)c1ccc(Sc2ccccc2C(=O)O)cc1
InChIInChI=1S/C15H12O3S/c1-10(16)11-6-8-12(9-7-11)19-14-5-3-2-4-13(14)15(17)18/h2-9H,1H3,(H,17,18)
InChIKeyAPEOVWDFGGIOBD-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.74
Rot. Bonds4

About 2-(4-acetylphenyl)sulfanylbenzoic acid

2-(4-acetylphenyl)sulfanylbenzoic acid (PubChem CID 43627891) has the molecular formula C15H12O3S and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-(4-acetylphenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-(4-acetylphenyl)sulfanylbenzoic acid
PubChem CID43627891
Molecular FormulaC15H12O3S
Molecular Weight272.33 g/mol
Exact Mass272.05
IUPAC Name2-(4-acetylphenyl)sulfanylbenzoic acid
SMILESCC(=O)c1ccc(Sc2ccccc2C(=O)O)cc1
InChIInChI=1S/C15H12O3S/c1-10(16)11-6-8-12(9-7-11)19-14-5-3-2-4-13(14)15(17)18/h2-9H,1H3,(H,17,18)
InChIKeyAPEOVWDFGGIOBD-UHFFFAOYSA-N
XLogP3.74
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-fluorophenyl)sulfanylbenzoic acid
CID 14418768
1-(4-naphthalen-1-ylsulfanylphenyl)ethanone
CID 53343510
2-(4-pentanoylphenyl)sulfanylbenzoic acid
CID 125468389
2-phenylsulfanylbenzoic acid;2-phenylsulfanylbenzoyl chloride
CID 161226077
1-[4-(4-acetylphenyl)sulfanylphenyl]ethanone
CID 520243
2-(1-oxidopyridin-1-ium-4-yl)sulfanylbenzoic acid
CID 139086654
2-acetyl-3-(4-chlorophenyl)sulfanylbenzoic acid
CID 91875777
1-[2,3-bis(phenylsulfanyl)phenyl]ethanone
CID 150211220
ethyl 2-phenylsulfanylbenzoate;methane;2-phenylsulfanylbenzoic acid
CID 158492755
2-amino-3-phenylsulfanylbenzoic acid
CID 115547407
N,N-dimethyl-2-phenylsulfanylbenzamide
CID 21402688
2-methyl-4-(2-methylphenyl)sulfanylbenzoic acid
CID 81293580

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylphenyl)sulfanylbenzoic acid?
The IUPAC name of 2-(4-acetylphenyl)sulfanylbenzoic acid (CID 43627891) is 2-(4-acetylphenyl)sulfanylbenzoic acid.
What is the SMILES notation for 2-(4-acetylphenyl)sulfanylbenzoic acid?
The canonical SMILES for 2-(4-acetylphenyl)sulfanylbenzoic acid is CC(=O)c1ccc(Sc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-(4-acetylphenyl)sulfanylbenzoic acid?
The InChIKey is APEOVWDFGGIOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O3S/c1-10(16)11-6-8-12(9-7-11)19-14-5-3-2-4-13(14)15(17)18/h2-9H,1H3,(H,17,18).
What are the key properties of 2-(4-acetylphenyl)sulfanylbenzoic acid?
2-(4-acetylphenyl)sulfanylbenzoic acid has a molecular weight of 272.33 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylphenyl)sulfanylbenzoic acid is sourced from PubChem (CID 43627891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).