3-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylbutanoic acid

C12H13F3O4S — CID 43351604

IUPAC3-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylbutanoic acid
SMILESCC(C)C(C(=O)O)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3O4S/c1-7(2)10(11(16)17)20(18,19)9-5-3-4-8(6-9)12(13,14)15/h3-7,10H,1-2H3,(H,16,17)
InChIKeyREZPFOXZRACGSO-UHFFFAOYSA-N
MW310.29 g/mol
LogP2.59
Rot. Bonds4

About 3-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylbutanoic acid

3-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylbutanoic acid (PubChem CID 43351604) has the molecular formula C12H13F3O4S and a molecular weight of 310.29 g/mol. Its IUPAC name is 3-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylbutanoic acid.

Molecular Properties

Compound Name3-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylbutanoic acid
PubChem CID43351604
Molecular FormulaC12H13F3O4S
Molecular Weight310.29 g/mol
Exact Mass310.05
IUPAC Name3-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylbutanoic acid
SMILESCC(C)C(C(=O)O)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3O4S/c1-7(2)10(11(16)17)20(18,19)9-5-3-4-8(6-9)12(13,14)15/h3-7,10H,1-2H3,(H,16,17)
InChIKeyREZPFOXZRACGSO-UHFFFAOYSA-N
XLogP2.59
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-chloroethylsulfonyl)-3-(trifluoromethyl)benzene
CID 140553640
2-(3-tert-butylphenyl)sulfonylpropanoic acid
CID 70809975
3-methyl-2-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoic acid
CID 119169773
2-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 80537664
2,2-difluoro-2-[3-(trifluoromethyl)phenyl]sulfonylacetic acid
CID 81218082
ethyl 2-[3-(trifluoromethyl)phenyl]sulfonylbutanoate
CID 64662891
(2R)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoic acid
CID 104935432
2-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 61263607
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoic acid
CID 141280162
3-hydroxy-2-propan-2-yl-3-[3-(trifluoromethyl)phenyl]butanoic acid
CID 62397829
2,2-difluoro-2-(3-propan-2-ylsulfonylphenyl)ethanol
CID 105425792
(2S)-3-methyl-2-[4-[3-(trifluoromethyl)phenyl]phenyl]butanoic acid
CID 11652705

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylbutanoic acid?
The IUPAC name of 3-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylbutanoic acid (CID 43351604) is 3-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylbutanoic acid.
What is the SMILES notation for 3-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylbutanoic acid?
The canonical SMILES for 3-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylbutanoic acid is CC(C)C(C(=O)O)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylbutanoic acid?
The InChIKey is REZPFOXZRACGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O4S/c1-7(2)10(11(16)17)20(18,19)9-5-3-4-8(6-9)12(13,14)15/h3-7,10H,1-2H3,(H,16,17).
What are the key properties of 3-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylbutanoic acid?
3-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylbutanoic acid has a molecular weight of 310.29 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylbutanoic acid is sourced from PubChem (CID 43351604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).