2-[2-fluoro-4-(2-methoxyethylsulfonyl)phenyl]acetic acid

C11H13FO5S — CID 90344538

IUPAC2-[2-fluoro-4-(2-methoxyethylsulfonyl)phenyl]acetic acid
SMILESCOCCS(=O)(=O)c1ccc(CC(=O)O)c(F)c1
InChIInChI=1S/C11H13FO5S/c1-17-4-5-18(15,16)9-3-2-8(6-11(13)14)10(12)7-9/h2-3,7H,4-6H2,1H3,(H,13,14)
InChIKeyXRIGAIFLEXZPPD-UHFFFAOYSA-N
MW276.28 g/mol
LogP0.87
Rot. Bonds6

About 2-[2-fluoro-4-(2-methoxyethylsulfonyl)phenyl]acetic acid

2-[2-fluoro-4-(2-methoxyethylsulfonyl)phenyl]acetic acid (PubChem CID 90344538) has the molecular formula C11H13FO5S and a molecular weight of 276.28 g/mol. Its IUPAC name is 2-[2-fluoro-4-(2-methoxyethylsulfonyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-(2-methoxyethylsulfonyl)phenyl]acetic acid
PubChem CID90344538
Molecular FormulaC11H13FO5S
Molecular Weight276.28 g/mol
Exact Mass276.05
IUPAC Name2-[2-fluoro-4-(2-methoxyethylsulfonyl)phenyl]acetic acid
SMILESCOCCS(=O)(=O)c1ccc(CC(=O)O)c(F)c1
InChIInChI=1S/C11H13FO5S/c1-17-4-5-18(15,16)9-3-2-8(6-11(13)14)10(12)7-9/h2-3,7H,4-6H2,1H3,(H,13,14)
InChIKeyXRIGAIFLEXZPPD-UHFFFAOYSA-N
XLogP0.87
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-fluoro-4-(2-methoxyethylsulfonyl)phenyl]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-[2-fluoro-4-(2-methoxyethylsulfonyl)phenyl]acetic acid?
The IUPAC name of 2-[2-fluoro-4-(2-methoxyethylsulfonyl)phenyl]acetic acid (CID 90344538) is 2-[2-fluoro-4-(2-methoxyethylsulfonyl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-fluoro-4-(2-methoxyethylsulfonyl)phenyl]acetic acid?
The canonical SMILES for 2-[2-fluoro-4-(2-methoxyethylsulfonyl)phenyl]acetic acid is COCCS(=O)(=O)c1ccc(CC(=O)O)c(F)c1.
What is the InChIKey of 2-[2-fluoro-4-(2-methoxyethylsulfonyl)phenyl]acetic acid?
The InChIKey is XRIGAIFLEXZPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO5S/c1-17-4-5-18(15,16)9-3-2-8(6-11(13)14)10(12)7-9/h2-3,7H,4-6H2,1H3,(H,13,14).
What are the key properties of 2-[2-fluoro-4-(2-methoxyethylsulfonyl)phenyl]acetic acid?
2-[2-fluoro-4-(2-methoxyethylsulfonyl)phenyl]acetic acid has a molecular weight of 276.28 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(2-methoxyethylsulfonyl)phenyl]acetic acid is sourced from PubChem (CID 90344538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).