3-(3,5-difluoro-4-methylsulfonylphenyl)-3-methylbutanoic acid

C12H14F2O4S — CID 117471936

IUPAC3-(3,5-difluoro-4-methylsulfonylphenyl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1cc(F)c(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C12H14F2O4S/c1-12(2,6-10(15)16)7-4-8(13)11(9(14)5-7)19(3,17)18/h4-5H,6H2,1-3H3,(H,15,16)
InChIKeyKUIFBWBFSXJYAX-UHFFFAOYSA-N
MW292.30 g/mol
LogP2.12
Rot. Bonds4

About 3-(3,5-difluoro-4-methylsulfonylphenyl)-3-methylbutanoic acid

3-(3,5-difluoro-4-methylsulfonylphenyl)-3-methylbutanoic acid (PubChem CID 117471936) has the molecular formula C12H14F2O4S and a molecular weight of 292.30 g/mol. Its IUPAC name is 3-(3,5-difluoro-4-methylsulfonylphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(3,5-difluoro-4-methylsulfonylphenyl)-3-methylbutanoic acid
PubChem CID117471936
Molecular FormulaC12H14F2O4S
Molecular Weight292.30 g/mol
Exact Mass292.06
IUPAC Name3-(3,5-difluoro-4-methylsulfonylphenyl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1cc(F)c(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C12H14F2O4S/c1-12(2,6-10(15)16)7-4-8(13)11(9(14)5-7)19(3,17)18/h4-5H,6H2,1-3H3,(H,15,16)
InChIKeyKUIFBWBFSXJYAX-UHFFFAOYSA-N
XLogP2.12
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromo-5-fluoro-4-methylphenyl)-3-methylbutanoic acid
CID 117466917
3-(3-fluoro-2-methylsulfonylphenyl)-3-methylbutanoic acid
CID 117438209
5-(1-carboxy-2-methylpropan-2-yl)-2,3-difluorobenzoic acid
CID 117398703
3-(3-fluoro-4-hydroxyphenyl)-3-methylbutanoic acid
CID 117302907
3-(3-bromo-4,5-dihydroxyphenyl)-3-methylbutanoic acid
CID 117466848
3-(3-fluoro-5-methoxy-4-propan-2-ylphenyl)-3-methylbutanoic acid
CID 117424550
3-methyl-3-(2,4,5-trifluorophenyl)butanoic acid
CID 103304887
3-(4-cyclopropyl-3-fluorophenyl)-3-methylbutanoic acid
CID 117344907
2,2-dimethyl-3-(2,3,5-trifluoro-4-methylsulfonylphenyl)propanoic acid
CID 117495261
3-(3,5-difluoro-4-methylsulfonylphenyl)-2-methylpropanoic acid
CID 117445810
3-(4-cyclopropylsulfanyl-3-fluorophenyl)-3-methylbutanoic acid
CID 117424743
3-(5-bromo-2-fluoro-4-methylphenyl)-3-methylbutanoic acid
CID 117466908

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluoro-4-methylsulfonylphenyl)-3-methylbutanoic acid?
The IUPAC name of 3-(3,5-difluoro-4-methylsulfonylphenyl)-3-methylbutanoic acid (CID 117471936) is 3-(3,5-difluoro-4-methylsulfonylphenyl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(3,5-difluoro-4-methylsulfonylphenyl)-3-methylbutanoic acid?
The canonical SMILES for 3-(3,5-difluoro-4-methylsulfonylphenyl)-3-methylbutanoic acid is CC(C)(CC(=O)O)c1cc(F)c(S(C)(=O)=O)c(F)c1.
What is the InChIKey of 3-(3,5-difluoro-4-methylsulfonylphenyl)-3-methylbutanoic acid?
The InChIKey is KUIFBWBFSXJYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O4S/c1-12(2,6-10(15)16)7-4-8(13)11(9(14)5-7)19(3,17)18/h4-5H,6H2,1-3H3,(H,15,16).
What are the key properties of 3-(3,5-difluoro-4-methylsulfonylphenyl)-3-methylbutanoic acid?
3-(3,5-difluoro-4-methylsulfonylphenyl)-3-methylbutanoic acid has a molecular weight of 292.30 g/mol, XLogP of 2.12, 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)-3-methylbutanoic acid is sourced from PubChem (CID 117471936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).