3-methyl-2-(2-phenylethylsulfonyl)butanoic acid

C13H18O4S — CID 105354653

IUPAC3-methyl-2-(2-phenylethylsulfonyl)butanoic acid
SMILESCC(C)C(C(=O)O)S(=O)(=O)CCc1ccccc1
InChIInChI=1S/C13H18O4S/c1-10(2)12(13(14)15)18(16,17)9-8-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,14,15)
InChIKeyIYVHAFXSIFHLDU-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.75
Rot. Bonds6

About 3-methyl-2-(2-phenylethylsulfonyl)butanoic acid

3-methyl-2-(2-phenylethylsulfonyl)butanoic acid (PubChem CID 105354653) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3-methyl-2-(2-phenylethylsulfonyl)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(2-phenylethylsulfonyl)butanoic acid
PubChem CID105354653
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name3-methyl-2-(2-phenylethylsulfonyl)butanoic acid
SMILESCC(C)C(C(=O)O)S(=O)(=O)CCc1ccccc1
InChIInChI=1S/C13H18O4S/c1-10(2)12(13(14)15)18(16,17)9-8-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,14,15)
InChIKeyIYVHAFXSIFHLDU-UHFFFAOYSA-N
XLogP1.75
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-phenacylsulfonylbutanoic acid
CID 82182844
2-(dibromomethylsulfonyl)ethylbenzene
CID 66788581
3-methyl-2-(pyridin-4-ylmethylsulfonyl)butanoic acid
CID 105354705
2-methyl-3-(2-phenylethylsulfonylamino)butanoic acid
CID 113415931
(2R,3R)-3-hydroxy-2-(2-phenylethylsulfonylamino)butanoic acid
CID 11748178
(2S,3R)-3-hydroxy-2-(2-phenylethylsulfonylamino)butanoic acid
CID 10891492
3-methyl-2-(4-methylpentylsulfonyl)butanoic acid
CID 105354640
2-methyl-4-phenylbutanoic acid
CID 66896591
3-(4-phenylbutylsulfonyl)butanoic acid
CID 114333686
3-(3-phenylpropylsulfonyl)butan-2-ol
CID 122142904
N-(2-hydroxypropyl)-2-phenylethanesulfonamide
CID 43502342
2-(3-methoxy-3-oxopropyl)sulfonyl-3-methylbutanoic acid
CID 43617846

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-phenylethylsulfonyl)butanoic acid?
The IUPAC name of 3-methyl-2-(2-phenylethylsulfonyl)butanoic acid (CID 105354653) is 3-methyl-2-(2-phenylethylsulfonyl)butanoic acid.
What is the SMILES notation for 3-methyl-2-(2-phenylethylsulfonyl)butanoic acid?
The canonical SMILES for 3-methyl-2-(2-phenylethylsulfonyl)butanoic acid is CC(C)C(C(=O)O)S(=O)(=O)CCc1ccccc1.
What is the InChIKey of 3-methyl-2-(2-phenylethylsulfonyl)butanoic acid?
The InChIKey is IYVHAFXSIFHLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-10(2)12(13(14)15)18(16,17)9-8-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,14,15).
What are the key properties of 3-methyl-2-(2-phenylethylsulfonyl)butanoic acid?
3-methyl-2-(2-phenylethylsulfonyl)butanoic acid has a molecular weight of 270.35 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-phenylethylsulfonyl)butanoic acid is sourced from PubChem (CID 105354653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).