3-(3,5-difluoro-4-methylsulfonylphenyl)-2-methylpropanoic acid

C11H12F2O4S — CID 117445810

IUPAC3-(3,5-difluoro-4-methylsulfonylphenyl)-2-methylpropanoic acid
SMILESCC(Cc1cc(F)c(S(C)(=O)=O)c(F)c1)C(=O)O
InChIInChI=1S/C11H12F2O4S/c1-6(11(14)15)3-7-4-8(12)10(9(13)5-7)18(2,16)17/h4-6H,3H2,1-2H3,(H,14,15)
InChIKeyYSCCBXGPZQURAN-UHFFFAOYSA-N
MW278.28 g/mol
LogP1.63
Rot. Bonds4

About 3-(3,5-difluoro-4-methylsulfonylphenyl)-2-methylpropanoic acid

3-(3,5-difluoro-4-methylsulfonylphenyl)-2-methylpropanoic acid (PubChem CID 117445810) has the molecular formula C11H12F2O4S and a molecular weight of 278.28 g/mol. Its IUPAC name is 3-(3,5-difluoro-4-methylsulfonylphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(3,5-difluoro-4-methylsulfonylphenyl)-2-methylpropanoic acid
PubChem CID117445810
Molecular FormulaC11H12F2O4S
Molecular Weight278.28 g/mol
Exact Mass278.04
IUPAC Name3-(3,5-difluoro-4-methylsulfonylphenyl)-2-methylpropanoic acid
SMILESCC(Cc1cc(F)c(S(C)(=O)=O)c(F)c1)C(=O)O
InChIInChI=1S/C11H12F2O4S/c1-6(11(14)15)3-7-4-8(12)10(9(13)5-7)18(2,16)17/h4-6H,3H2,1-2H3,(H,14,15)
InChIKeyYSCCBXGPZQURAN-UHFFFAOYSA-N
XLogP1.63
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)-2-methylpropanoic acid
CID 117474660
3-(3,4-difluoro-5-phenylphenyl)-2-methylpropanoic acid
CID 117442171
1-(3-fluoro-5-methoxy-4-methylsulfonylphenyl)propan-2-ol
CID 117410057
2-methyl-3-(4-methyl-3-methylsulfonylphenyl)propanoic acid
CID 117394356
2-methyl-3-(3-methyl-4-methylsulfonylphenyl)propanoic acid
CID 117394359
(2S)-3-(3,5-dichlorophenyl)-2-methylpropanoic acid
CID 95001565
2-(3,5-difluoro-4-methylsulfonylphenyl)ethanamine
CID 117341937
3-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)-2-methylpropanoic acid
CID 117468915
3-(3-hydroxy-2-methylsulfonylphenyl)-2-methylpropanoic acid
CID 117399283
3-(3-bromo-4-fluoro-5-methylphenyl)-2-methylpropanoic acid
CID 84714116
3-[3-(dimethylamino)-4-fluorophenyl]-2-methylpropanoic acid
CID 115112870
3-(4-fluoro-3-phenylphenyl)-2-methylpropanoic acid
CID 117399352

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluoro-4-methylsulfonylphenyl)-2-methylpropanoic acid?
The IUPAC name of 3-(3,5-difluoro-4-methylsulfonylphenyl)-2-methylpropanoic acid (CID 117445810) is 3-(3,5-difluoro-4-methylsulfonylphenyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(3,5-difluoro-4-methylsulfonylphenyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(3,5-difluoro-4-methylsulfonylphenyl)-2-methylpropanoic acid is CC(Cc1cc(F)c(S(C)(=O)=O)c(F)c1)C(=O)O.
What is the InChIKey of 3-(3,5-difluoro-4-methylsulfonylphenyl)-2-methylpropanoic acid?
The InChIKey is YSCCBXGPZQURAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O4S/c1-6(11(14)15)3-7-4-8(12)10(9(13)5-7)18(2,16)17/h4-6H,3H2,1-2H3,(H,14,15).
What are the key properties of 3-(3,5-difluoro-4-methylsulfonylphenyl)-2-methylpropanoic acid?
3-(3,5-difluoro-4-methylsulfonylphenyl)-2-methylpropanoic acid has a molecular weight of 278.28 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluoro-4-methylsulfonylphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 117445810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).