2-[(4-fluorophenyl)methylsulfonyl]acetic acid

C9H9FO4S — CID 11447598

IUPAC2-[(4-fluorophenyl)methylsulfonyl]acetic acid
SMILESO=C(O)CS(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C9H9FO4S/c10-8-3-1-7(2-4-8)5-15(13,14)6-9(11)12/h1-4H,5-6H2,(H,11,12)
InChIKeySTQLDAZMDJUSKV-UHFFFAOYSA-N
MW232.23 g/mol
LogP0.83
Rot. Bonds4

About 2-[(4-fluorophenyl)methylsulfonyl]acetic acid

2-[(4-fluorophenyl)methylsulfonyl]acetic acid (PubChem CID 11447598) has the molecular formula C9H9FO4S and a molecular weight of 232.23 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfonyl]acetic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfonyl]acetic acid
PubChem CID11447598
Molecular FormulaC9H9FO4S
Molecular Weight232.23 g/mol
Exact Mass232.02
IUPAC Name2-[(4-fluorophenyl)methylsulfonyl]acetic acid
SMILESO=C(O)CS(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C9H9FO4S/c10-8-3-1-7(2-4-8)5-15(13,14)6-9(11)12/h1-4H,5-6H2,(H,11,12)
InChIKeySTQLDAZMDJUSKV-UHFFFAOYSA-N
XLogP0.83
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(4-fluorophenyl)methylsulfonyl]acetic 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-fluorophenyl)methylsulfonyl]acetic acid?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfonyl]acetic acid (CID 11447598) is 2-[(4-fluorophenyl)methylsulfonyl]acetic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfonyl]acetic acid?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfonyl]acetic acid is O=C(O)CS(=O)(=O)Cc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfonyl]acetic acid?
The InChIKey is STQLDAZMDJUSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO4S/c10-8-3-1-7(2-4-8)5-15(13,14)6-9(11)12/h1-4H,5-6H2,(H,11,12).
What are the key properties of 2-[(4-fluorophenyl)methylsulfonyl]acetic acid?
2-[(4-fluorophenyl)methylsulfonyl]acetic acid has a molecular weight of 232.23 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfonyl]acetic acid is sourced from PubChem (CID 11447598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).