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

C15H11ClO3S — CID 91875777

IUPAC2-acetyl-3-(4-chlorophenyl)sulfanylbenzoic acid
SMILESCC(=O)c1c(Sc2ccc(Cl)cc2)cccc1C(=O)O
InChIInChI=1S/C15H11ClO3S/c1-9(17)14-12(15(18)19)3-2-4-13(14)20-11-7-5-10(16)6-8-11/h2-8H,1H3,(H,18,19)
InChIKeyQNMYIMOLNQXNOJ-UHFFFAOYSA-N
MW306.77 g/mol
LogP4.39
Rot. Bonds4

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

2-acetyl-3-(4-chlorophenyl)sulfanylbenzoic acid (PubChem CID 91875777) has the molecular formula C15H11ClO3S and a molecular weight of 306.77 g/mol. Its IUPAC name is 2-acetyl-3-(4-chlorophenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-acetyl-3-(4-chlorophenyl)sulfanylbenzoic acid
PubChem CID91875777
Molecular FormulaC15H11ClO3S
Molecular Weight306.77 g/mol
Exact Mass306.01
IUPAC Name2-acetyl-3-(4-chlorophenyl)sulfanylbenzoic acid
SMILESCC(=O)c1c(Sc2ccc(Cl)cc2)cccc1C(=O)O
InChIInChI=1S/C15H11ClO3S/c1-9(17)14-12(15(18)19)3-2-4-13(14)20-11-7-5-10(16)6-8-11/h2-8H,1H3,(H,18,19)
InChIKeyQNMYIMOLNQXNOJ-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-acetyl-3-(4-chlorophenyl)sulfanylbenzoic acid?
The IUPAC name of 2-acetyl-3-(4-chlorophenyl)sulfanylbenzoic acid (CID 91875777) is 2-acetyl-3-(4-chlorophenyl)sulfanylbenzoic acid.
What is the SMILES notation for 2-acetyl-3-(4-chlorophenyl)sulfanylbenzoic acid?
The canonical SMILES for 2-acetyl-3-(4-chlorophenyl)sulfanylbenzoic acid is CC(=O)c1c(Sc2ccc(Cl)cc2)cccc1C(=O)O.
What is the InChIKey of 2-acetyl-3-(4-chlorophenyl)sulfanylbenzoic acid?
The InChIKey is QNMYIMOLNQXNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClO3S/c1-9(17)14-12(15(18)19)3-2-4-13(14)20-11-7-5-10(16)6-8-11/h2-8H,1H3,(H,18,19).
What are the key properties of 2-acetyl-3-(4-chlorophenyl)sulfanylbenzoic acid?
2-acetyl-3-(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 2-acetyl-3-(4-chlorophenyl)sulfanylbenzoic acid is sourced from PubChem (CID 91875777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).