1-[3-[(2-fluorophenyl)methylsulfonylmethyl]-4-methoxyphenyl]ethanone

C17H17FO4S — CID 47024201

IUPAC1-[3-[(2-fluorophenyl)methylsulfonylmethyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CS(=O)(=O)Cc1ccccc1F
InChIInChI=1S/C17H17FO4S/c1-12(19)13-7-8-17(22-2)15(9-13)11-23(20,21)10-14-5-3-4-6-16(14)18/h3-9H,10-11H2,1-2H3
InChIKeyXFRROPKVFKPCSN-UHFFFAOYSA-N
MW336.38 g/mol
LogP3.15
Rot. Bonds6

About 1-[3-[(2-fluorophenyl)methylsulfonylmethyl]-4-methoxyphenyl]ethanone

1-[3-[(2-fluorophenyl)methylsulfonylmethyl]-4-methoxyphenyl]ethanone (PubChem CID 47024201) has the molecular formula C17H17FO4S and a molecular weight of 336.38 g/mol. Its IUPAC name is 1-[3-[(2-fluorophenyl)methylsulfonylmethyl]-4-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(2-fluorophenyl)methylsulfonylmethyl]-4-methoxyphenyl]ethanone
PubChem CID47024201
Molecular FormulaC17H17FO4S
Molecular Weight336.38 g/mol
Exact Mass336.08
IUPAC Name1-[3-[(2-fluorophenyl)methylsulfonylmethyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CS(=O)(=O)Cc1ccccc1F
InChIInChI=1S/C17H17FO4S/c1-12(19)13-7-8-17(22-2)15(9-13)11-23(20,21)10-14-5-3-4-6-16(14)18/h3-9H,10-11H2,1-2H3
InChIKeyXFRROPKVFKPCSN-UHFFFAOYSA-N
XLogP3.15
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[3-[(2-fluorophenyl)methylsulfonylmethyl]-4-methoxyphenyl]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-[3-[(2-fluorophenyl)methylsulfonylmethyl]-4-methoxyphenyl]ethanone?
The IUPAC name of 1-[3-[(2-fluorophenyl)methylsulfonylmethyl]-4-methoxyphenyl]ethanone (CID 47024201) is 1-[3-[(2-fluorophenyl)methylsulfonylmethyl]-4-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[(2-fluorophenyl)methylsulfonylmethyl]-4-methoxyphenyl]ethanone?
The canonical SMILES for 1-[3-[(2-fluorophenyl)methylsulfonylmethyl]-4-methoxyphenyl]ethanone is COc1ccc(C(C)=O)cc1CS(=O)(=O)Cc1ccccc1F.
What is the InChIKey of 1-[3-[(2-fluorophenyl)methylsulfonylmethyl]-4-methoxyphenyl]ethanone?
The InChIKey is XFRROPKVFKPCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO4S/c1-12(19)13-7-8-17(22-2)15(9-13)11-23(20,21)10-14-5-3-4-6-16(14)18/h3-9H,10-11H2,1-2H3.
What are the key properties of 1-[3-[(2-fluorophenyl)methylsulfonylmethyl]-4-methoxyphenyl]ethanone?
1-[3-[(2-fluorophenyl)methylsulfonylmethyl]-4-methoxyphenyl]ethanone has a molecular weight of 336.38 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-fluorophenyl)methylsulfonylmethyl]-4-methoxyphenyl]ethanone is sourced from PubChem (CID 47024201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).