1-(4-methylsulfonylnaphthalen-1-yl)ethanone

C13H12O3S — CID 640905

IUPAC1-(4-methylsulfonylnaphthalen-1-yl)ethanone
SMILESCC(=O)c1ccc(S(C)(=O)=O)c2ccccc12
InChIInChI=1S/C13H12O3S/c1-9(14)10-7-8-13(17(2,15)16)12-6-4-3-5-11(10)12/h3-8H,1-2H3
InChIKeyBPPGPNVDNMBHTG-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.45
Rot. Bonds2

About 1-(4-methylsulfonylnaphthalen-1-yl)ethanone

1-(4-methylsulfonylnaphthalen-1-yl)ethanone (PubChem CID 640905) has the molecular formula C13H12O3S and a molecular weight of 248.30 g/mol. Its IUPAC name is 1-(4-methylsulfonylnaphthalen-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-methylsulfonylnaphthalen-1-yl)ethanone
PubChem CID640905
Molecular FormulaC13H12O3S
Molecular Weight248.30 g/mol
Exact Mass248.05
IUPAC Name1-(4-methylsulfonylnaphthalen-1-yl)ethanone
SMILESCC(=O)c1ccc(S(C)(=O)=O)c2ccccc12
InChIInChI=1S/C13H12O3S/c1-9(14)10-7-8-13(17(2,15)16)12-6-4-3-5-11(10)12/h3-8H,1-2H3
InChIKeyBPPGPNVDNMBHTG-UHFFFAOYSA-N
XLogP2.45
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(4-methylsulfonylnaphthalen-1-yl)ethanone 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 1-(4-methylsulfonylnaphthalen-1-yl)ethanone?
The IUPAC name of 1-(4-methylsulfonylnaphthalen-1-yl)ethanone (CID 640905) is 1-(4-methylsulfonylnaphthalen-1-yl)ethanone.
What is the SMILES notation for 1-(4-methylsulfonylnaphthalen-1-yl)ethanone?
The canonical SMILES for 1-(4-methylsulfonylnaphthalen-1-yl)ethanone is CC(=O)c1ccc(S(C)(=O)=O)c2ccccc12.
What is the InChIKey of 1-(4-methylsulfonylnaphthalen-1-yl)ethanone?
The InChIKey is BPPGPNVDNMBHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3S/c1-9(14)10-7-8-13(17(2,15)16)12-6-4-3-5-11(10)12/h3-8H,1-2H3.
What are the key properties of 1-(4-methylsulfonylnaphthalen-1-yl)ethanone?
1-(4-methylsulfonylnaphthalen-1-yl)ethanone has a molecular weight of 248.30 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylnaphthalen-1-yl)ethanone is sourced from PubChem (CID 640905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).