2-[1-(2,5-difluoro-4-methylsulfonylphenyl)cyclopropyl]acetic acid

C12H12F2O4S — CID 117468856

IUPAC2-[1-(2,5-difluoro-4-methylsulfonylphenyl)cyclopropyl]acetic acid
SMILESCS(=O)(=O)c1cc(F)c(C2(CC(=O)O)CC2)cc1F
InChIInChI=1S/C12H12F2O4S/c1-19(17,18)10-5-8(13)7(4-9(10)14)12(2-3-12)6-11(15)16/h4-5H,2-3,6H2,1H3,(H,15,16)
InChIKeyKDUWGAXMTMNOJI-UHFFFAOYSA-N
MW290.29 g/mol
LogP1.87
Rot. Bonds4

About 2-[1-(2,5-difluoro-4-methylsulfonylphenyl)cyclopropyl]acetic acid

2-[1-(2,5-difluoro-4-methylsulfonylphenyl)cyclopropyl]acetic acid (PubChem CID 117468856) has the molecular formula C12H12F2O4S and a molecular weight of 290.29 g/mol. Its IUPAC name is 2-[1-(2,5-difluoro-4-methylsulfonylphenyl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(2,5-difluoro-4-methylsulfonylphenyl)cyclopropyl]acetic acid
PubChem CID117468856
Molecular FormulaC12H12F2O4S
Molecular Weight290.29 g/mol
Exact Mass290.04
IUPAC Name2-[1-(2,5-difluoro-4-methylsulfonylphenyl)cyclopropyl]acetic acid
SMILESCS(=O)(=O)c1cc(F)c(C2(CC(=O)O)CC2)cc1F
InChIInChI=1S/C12H12F2O4S/c1-19(17,18)10-5-8(13)7(4-9(10)14)12(2-3-12)6-11(15)16/h4-5H,2-3,6H2,1H3,(H,15,16)
InChIKeyKDUWGAXMTMNOJI-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

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Related Compounds

2-[1-(2,5-difluoro-4-methylsulfanylphenyl)cyclopropyl]acetic acid
CID 117399174
2-[1-(2,6-difluoro-3-methylsulfonylphenyl)cyclopropyl]acetic acid
CID 117468852
2-[1-(4-fluoro-2,5-dimethylphenyl)cyclopropyl]acetic acid
CID 84788583
2-[1-(2,3-dimethyl-5-methylsulfonylphenyl)cyclopropyl]acetic acid
CID 117453870
2-[1-(2-fluorophenyl)cyclopropyl]acetic acid
CID 82075914
2-[1-(5-fluoro-2-methylphenyl)cyclopropyl]acetic acid
CID 84780127
1-[(2,5-difluoro-4-methylsulfonylphenyl)methyl]cyclopropan-1-ol
CID 117409978
2-[1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]cyclopropyl]acetic acid
CID 117484005
2-[1-(2-methoxy-6-methylsulfonylphenyl)cyclopropyl]acetic acid
CID 117457810
2-[1-(2,3-dimethyl-5-methylsulfanylphenyl)cyclopropyl]acetic acid
CID 117379802
2-[1-(5-ethyl-2,4-dihydroxyphenyl)cyclopropyl]acetic acid
CID 84798070
2-[1-[5-fluoro-4-methoxy-2-(methoxymethyl)phenyl]cyclopropyl]acetic acid
CID 117424192

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-difluoro-4-methylsulfonylphenyl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(2,5-difluoro-4-methylsulfonylphenyl)cyclopropyl]acetic acid (CID 117468856) is 2-[1-(2,5-difluoro-4-methylsulfonylphenyl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(2,5-difluoro-4-methylsulfonylphenyl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(2,5-difluoro-4-methylsulfonylphenyl)cyclopropyl]acetic acid is CS(=O)(=O)c1cc(F)c(C2(CC(=O)O)CC2)cc1F.
What is the InChIKey of 2-[1-(2,5-difluoro-4-methylsulfonylphenyl)cyclopropyl]acetic acid?
The InChIKey is KDUWGAXMTMNOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O4S/c1-19(17,18)10-5-8(13)7(4-9(10)14)12(2-3-12)6-11(15)16/h4-5H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 2-[1-(2,5-difluoro-4-methylsulfonylphenyl)cyclopropyl]acetic acid?
2-[1-(2,5-difluoro-4-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-(2,5-difluoro-4-methylsulfonylphenyl)cyclopropyl]acetic acid is sourced from PubChem (CID 117468856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).