2-(4-acetylphenyl)sulfanyl-5-chlorobenzoic acid

C15H11ClO3S — CID 827113

IUPAC2-(4-acetylphenyl)sulfanyl-5-chlorobenzoic acid
SMILESCC(=O)c1ccc(Sc2ccc(Cl)cc2C(=O)O)cc1
InChIInChI=1S/C15H11ClO3S/c1-9(17)10-2-5-12(6-3-10)20-14-7-4-11(16)8-13(14)15(18)19/h2-8H,1H3,(H,18,19)
InChIKeyFJKPKRPWYGRVLB-UHFFFAOYSA-N
MW306.77 g/mol
LogP4.39
Rot. Bonds4

About 2-(4-acetylphenyl)sulfanyl-5-chlorobenzoic acid

2-(4-acetylphenyl)sulfanyl-5-chlorobenzoic acid (PubChem CID 827113) has the molecular formula C15H11ClO3S and a molecular weight of 306.77 g/mol. Its IUPAC name is 2-(4-acetylphenyl)sulfanyl-5-chlorobenzoic acid.

Molecular Properties

Compound Name2-(4-acetylphenyl)sulfanyl-5-chlorobenzoic acid
PubChem CID827113
Molecular FormulaC15H11ClO3S
Molecular Weight306.77 g/mol
Exact Mass306.01
IUPAC Name2-(4-acetylphenyl)sulfanyl-5-chlorobenzoic acid
SMILESCC(=O)c1ccc(Sc2ccc(Cl)cc2C(=O)O)cc1
InChIInChI=1S/C15H11ClO3S/c1-9(17)10-2-5-12(6-3-10)20-14-7-4-11(16)8-13(14)15(18)19/h2-8H,1H3,(H,18,19)
InChIKeyFJKPKRPWYGRVLB-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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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylphenyl)sulfanyl-5-chlorobenzoic acid?
The IUPAC name of 2-(4-acetylphenyl)sulfanyl-5-chlorobenzoic acid (CID 827113) is 2-(4-acetylphenyl)sulfanyl-5-chlorobenzoic acid.
What is the SMILES notation for 2-(4-acetylphenyl)sulfanyl-5-chlorobenzoic acid?
The canonical SMILES for 2-(4-acetylphenyl)sulfanyl-5-chlorobenzoic acid is CC(=O)c1ccc(Sc2ccc(Cl)cc2C(=O)O)cc1.
What is the InChIKey of 2-(4-acetylphenyl)sulfanyl-5-chlorobenzoic acid?
The InChIKey is FJKPKRPWYGRVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClO3S/c1-9(17)10-2-5-12(6-3-10)20-14-7-4-11(16)8-13(14)15(18)19/h2-8H,1H3,(H,18,19).
What are the key properties of 2-(4-acetylphenyl)sulfanyl-5-chlorobenzoic acid?
2-(4-acetylphenyl)sulfanyl-5-chlorobenzoic 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 2-(4-acetylphenyl)sulfanyl-5-chlorobenzoic acid is sourced from PubChem (CID 827113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).