3-acetyl-2-(4-chlorophenyl)sulfanylbenzoic acid

C15H11ClO3S — CID 91875813

IUPAC3-acetyl-2-(4-chlorophenyl)sulfanylbenzoic acid
SMILESCC(=O)c1cccc(C(=O)O)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C15H11ClO3S/c1-9(17)12-3-2-4-13(15(18)19)14(12)20-11-7-5-10(16)6-8-11/h2-8H,1H3,(H,18,19)
InChIKeyHVGMGJRHZXPQQF-UHFFFAOYSA-N
MW306.77 g/mol
LogP4.39
Rot. Bonds4

About 3-acetyl-2-(4-chlorophenyl)sulfanylbenzoic acid

3-acetyl-2-(4-chlorophenyl)sulfanylbenzoic acid (PubChem CID 91875813) has the molecular formula C15H11ClO3S and a molecular weight of 306.77 g/mol. Its IUPAC name is 3-acetyl-2-(4-chlorophenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name3-acetyl-2-(4-chlorophenyl)sulfanylbenzoic acid
PubChem CID91875813
Molecular FormulaC15H11ClO3S
Molecular Weight306.77 g/mol
Exact Mass306.01
IUPAC Name3-acetyl-2-(4-chlorophenyl)sulfanylbenzoic acid
SMILESCC(=O)c1cccc(C(=O)O)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C15H11ClO3S/c1-9(17)12-3-2-4-13(15(18)19)14(12)20-11-7-5-10(16)6-8-11/h2-8H,1H3,(H,18,19)
InChIKeyHVGMGJRHZXPQQF-UHFFFAOYSA-N
XLogP4.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-acetyl-3-(4-chlorophenyl)sulfanylbenzoic acid
CID 91875777
1-[2,3-bis(phenylsulfanyl)phenyl]ethanone
CID 150211220
2-(3,5-dichlorophenyl)sulfanyl-3-methylbenzoic acid
CID 112736361
1,4-dichlorobenzene;phthalic acid
CID 146444395
2-(3,4-dichlorophenyl)sulfanyl-3-methylbenzoic acid
CID 107112700
methyl 3-amino-2-(4-chlorophenyl)sulfanylbenzoate
CID 112579969
(3-acetyl-2-phenylsulfanylphenyl)-diphenylsulfanium
CID 87492787
3-acetyl-2-fluorobenzoic acid
CID 83410719
2-acetyl-5-chlorobenzoic acid
CID 11229391
1-[5-amino-2-(4-chlorophenyl)sulfanylphenyl]ethanone
CID 91875788
2-(4-chlorophenyl)sulfanylthiophene-3-carboxylic acid
CID 21162474
2-(4-acetylphenyl)sulfanylbenzoic acid
CID 43627891

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-(4-chlorophenyl)sulfanylbenzoic acid?
The IUPAC name of 3-acetyl-2-(4-chlorophenyl)sulfanylbenzoic acid (CID 91875813) is 3-acetyl-2-(4-chlorophenyl)sulfanylbenzoic acid.
What is the SMILES notation for 3-acetyl-2-(4-chlorophenyl)sulfanylbenzoic acid?
The canonical SMILES for 3-acetyl-2-(4-chlorophenyl)sulfanylbenzoic acid is CC(=O)c1cccc(C(=O)O)c1Sc1ccc(Cl)cc1.
What is the InChIKey of 3-acetyl-2-(4-chlorophenyl)sulfanylbenzoic acid?
The InChIKey is HVGMGJRHZXPQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClO3S/c1-9(17)12-3-2-4-13(15(18)19)14(12)20-11-7-5-10(16)6-8-11/h2-8H,1H3,(H,18,19).
What are the key properties of 3-acetyl-2-(4-chlorophenyl)sulfanylbenzoic acid?
3-acetyl-2-(4-chlorophenyl)sulfanylbenzoic acid has a molecular weight of 306.77 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-(4-chlorophenyl)sulfanylbenzoic acid is sourced from PubChem (CID 91875813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).