2-(4-naphthalen-1-ylphenyl)sulfonylacetic acid

C18H14O4S — CID 515142

IUPAC2-(4-naphthalen-1-ylphenyl)sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)c1ccc(-c2cccc3ccccc23)cc1
InChIInChI=1S/C18H14O4S/c19-18(20)12-23(21,22)15-10-8-14(9-11-15)17-7-3-5-13-4-1-2-6-16(13)17/h1-11H,12H2,(H,19,20)
InChIKeyTZCMDOXOJQDBBZ-UHFFFAOYSA-N
MW326.37 g/mol
LogP3.37
Rot. Bonds4

About 2-(4-naphthalen-1-ylphenyl)sulfonylacetic acid

2-(4-naphthalen-1-ylphenyl)sulfonylacetic acid (PubChem CID 515142) has the molecular formula C18H14O4S and a molecular weight of 326.37 g/mol. Its IUPAC name is 2-(4-naphthalen-1-ylphenyl)sulfonylacetic acid.

Molecular Properties

Compound Name2-(4-naphthalen-1-ylphenyl)sulfonylacetic acid
PubChem CID515142
Molecular FormulaC18H14O4S
Molecular Weight326.37 g/mol
Exact Mass326.06
IUPAC Name2-(4-naphthalen-1-ylphenyl)sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)c1ccc(-c2cccc3ccccc23)cc1
InChIInChI=1S/C18H14O4S/c19-18(20)12-23(21,22)15-10-8-14(9-11-15)17-7-3-5-13-4-1-2-6-16(13)17/h1-11H,12H2,(H,19,20)
InChIKeyTZCMDOXOJQDBBZ-UHFFFAOYSA-N
XLogP3.37
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-naphthalen-1-ylphenyl)sulfonylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-naphthalen-1-ylphenyl)sulfonylacetic acid?
The IUPAC name of 2-(4-naphthalen-1-ylphenyl)sulfonylacetic acid (CID 515142) is 2-(4-naphthalen-1-ylphenyl)sulfonylacetic acid.
What is the SMILES notation for 2-(4-naphthalen-1-ylphenyl)sulfonylacetic acid?
The canonical SMILES for 2-(4-naphthalen-1-ylphenyl)sulfonylacetic acid is O=C(O)CS(=O)(=O)c1ccc(-c2cccc3ccccc23)cc1.
What is the InChIKey of 2-(4-naphthalen-1-ylphenyl)sulfonylacetic acid?
The InChIKey is TZCMDOXOJQDBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O4S/c19-18(20)12-23(21,22)15-10-8-14(9-11-15)17-7-3-5-13-4-1-2-6-16(13)17/h1-11H,12H2,(H,19,20).
What are the key properties of 2-(4-naphthalen-1-ylphenyl)sulfonylacetic acid?
2-(4-naphthalen-1-ylphenyl)sulfonylacetic acid has a molecular weight of 326.37 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-naphthalen-1-ylphenyl)sulfonylacetic acid is sourced from PubChem (CID 515142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).