2-[1-(2,6-difluoro-3-methylsulfonylphenyl)cyclopropyl]acetic acid

C12H12F2O4S — CID 117468852

IUPAC2-[1-(2,6-difluoro-3-methylsulfonylphenyl)cyclopropyl]acetic acid
SMILESCS(=O)(=O)c1ccc(F)c(C2(CC(=O)O)CC2)c1F
InChIInChI=1S/C12H12F2O4S/c1-19(17,18)8-3-2-7(13)10(11(8)14)12(4-5-12)6-9(15)16/h2-3H,4-6H2,1H3,(H,15,16)
InChIKeyBMYWRXPMYCIZHT-UHFFFAOYSA-N
MW290.29 g/mol
LogP1.87
Rot. Bonds4

About 2-[1-(2,6-difluoro-3-methylsulfonylphenyl)cyclopropyl]acetic acid

2-[1-(2,6-difluoro-3-methylsulfonylphenyl)cyclopropyl]acetic acid (PubChem CID 117468852) has the molecular formula C12H12F2O4S and a molecular weight of 290.29 g/mol. Its IUPAC name is 2-[1-(2,6-difluoro-3-methylsulfonylphenyl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(2,6-difluoro-3-methylsulfonylphenyl)cyclopropyl]acetic acid
PubChem CID117468852
Molecular FormulaC12H12F2O4S
Molecular Weight290.29 g/mol
Exact Mass290.04
IUPAC Name2-[1-(2,6-difluoro-3-methylsulfonylphenyl)cyclopropyl]acetic acid
SMILESCS(=O)(=O)c1ccc(F)c(C2(CC(=O)O)CC2)c1F
InChIInChI=1S/C12H12F2O4S/c1-19(17,18)8-3-2-7(13)10(11(8)14)12(4-5-12)6-9(15)16/h2-3H,4-6H2,1H3,(H,15,16)
InChIKeyBMYWRXPMYCIZHT-UHFFFAOYSA-N
XLogP1.87
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[1-(2,6-difluoro-3-methylsulfonylphenyl)cyclopropyl]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

Related Compounds

2-[1-(2,3,6-trifluorophenyl)cyclopropyl]acetic acid
CID 117331938
2-[1-(2,6-difluoro-3-methylsulfanylphenyl)cyclopropyl]acetic acid
CID 117399171
2-[1-(2,5-difluoro-4-methylsulfonylphenyl)cyclopropyl]acetic acid
CID 117468856
2-[1-(2-methoxy-6-methylsulfonylphenyl)cyclopropyl]acetic acid
CID 117457810
2-[1-(2,3,4,5,6-pentafluorophenyl)cyclopropyl]acetic acid
CID 117419143
1-[1-(2,6-difluoro-3-methylsulfonylphenyl)cyclopropyl]ethanamine
CID 117440298
2-[1-(2-fluoro-3,6-dihydroxyphenyl)cyclopropyl]acetic acid
CID 84790843
1-[(2,6-difluoro-3-methylsulfonylphenyl)methyl]cyclopropan-1-ol
CID 117409974
2-[1-(3-chloro-5-fluoro-2-hydroxy-6-methylphenyl)cyclopropyl]acetic acid
CID 117400294
2-[1-(2,6-difluoro-3,5-dihydroxyphenyl)cyclopropyl]acetic acid
CID 117361874
1,3-difluoro-2-(1-isocyanatocyclopentyl)-4-methylsulfonylbenzene
CID 117485456
1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methylsulfonylbenzene
CID 117463412

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,6-difluoro-3-methylsulfonylphenyl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(2,6-difluoro-3-methylsulfonylphenyl)cyclopropyl]acetic acid (CID 117468852) is 2-[1-(2,6-difluoro-3-methylsulfonylphenyl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(2,6-difluoro-3-methylsulfonylphenyl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(2,6-difluoro-3-methylsulfonylphenyl)cyclopropyl]acetic acid is CS(=O)(=O)c1ccc(F)c(C2(CC(=O)O)CC2)c1F.
What is the InChIKey of 2-[1-(2,6-difluoro-3-methylsulfonylphenyl)cyclopropyl]acetic acid?
The InChIKey is BMYWRXPMYCIZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O4S/c1-19(17,18)8-3-2-7(13)10(11(8)14)12(4-5-12)6-9(15)16/h2-3H,4-6H2,1H3,(H,15,16).
What are the key properties of 2-[1-(2,6-difluoro-3-methylsulfonylphenyl)cyclopropyl]acetic acid?
2-[1-(2,6-difluoro-3-methylsulfonylphenyl)cyclopropyl]acetic acid has a molecular weight of 290.29 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,6-difluoro-3-methylsulfonylphenyl)cyclopropyl]acetic acid is sourced from PubChem (CID 117468852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).