3-methyl-2-(4-methylsulfonyloxyphenyl)butanoic acid

C12H16O5S — CID 23034431

IUPAC3-methyl-2-(4-methylsulfonyloxyphenyl)butanoic acid
SMILESCC(C)C(C(=O)O)c1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C12H16O5S/c1-8(2)11(12(13)14)9-4-6-10(7-5-9)17-18(3,15)16/h4-8,11H,1-3H3,(H,13,14)
InChIKeyLVAQKUCVBHHSBY-UHFFFAOYSA-N
MW272.32 g/mol
LogP1.85
Rot. Bonds5

About 3-methyl-2-(4-methylsulfonyloxyphenyl)butanoic acid

3-methyl-2-(4-methylsulfonyloxyphenyl)butanoic acid (PubChem CID 23034431) has the molecular formula C12H16O5S and a molecular weight of 272.32 g/mol. Its IUPAC name is 3-methyl-2-(4-methylsulfonyloxyphenyl)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(4-methylsulfonyloxyphenyl)butanoic acid
PubChem CID23034431
Molecular FormulaC12H16O5S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Name3-methyl-2-(4-methylsulfonyloxyphenyl)butanoic acid
SMILESCC(C)C(C(=O)O)c1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C12H16O5S/c1-8(2)11(12(13)14)9-4-6-10(7-5-9)17-18(3,15)16/h4-8,11H,1-3H3,(H,13,14)
InChIKeyLVAQKUCVBHHSBY-UHFFFAOYSA-N
XLogP1.85
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[4-(difluoromethoxy)phenyl]-3-methylbutanoic acid
CID 13118566
(2R)-3-methyl-2-phenylbutanoic acid
CID 7290444
[4-(1-methoxyethyl)phenyl] methanesulfonate
CID 87297975
2-[4-(2,2-difluoroethoxy)phenyl]-3-methylbutanoic acid
CID 57255635
ethyl 2-(4-methylsulfonyloxyphenyl)propanoate
CID 87441895
(2R)-2-(4-fluorophenyl)-3-methylbutanoic acid
CID 10888841
1-(4-methylsulfonyloxyphenyl)propane-1-sulfonic acid
CID 151290444
azane;(2R)-2-(4-chlorophenyl)-3-methylbutanoic acid
CID 70402898
[4-(1-amino-1-oxopropan-2-yl)phenyl] methanesulfonate;benzoic acid
CID 175476090
[4-(1-aminopropan-2-yl)phenyl] methanesulfonate
CID 117330913
[4-(1-cyanoethyl)phenyl] methanesulfonate
CID 23034574
3-acetamido-3-(4-methylsulfonyloxyphenyl)propanoic acid
CID 23034078

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(4-methylsulfonyloxyphenyl)butanoic acid?
The IUPAC name of 3-methyl-2-(4-methylsulfonyloxyphenyl)butanoic acid (CID 23034431) is 3-methyl-2-(4-methylsulfonyloxyphenyl)butanoic acid.
What is the SMILES notation for 3-methyl-2-(4-methylsulfonyloxyphenyl)butanoic acid?
The canonical SMILES for 3-methyl-2-(4-methylsulfonyloxyphenyl)butanoic acid is CC(C)C(C(=O)O)c1ccc(OS(C)(=O)=O)cc1.
What is the InChIKey of 3-methyl-2-(4-methylsulfonyloxyphenyl)butanoic acid?
The InChIKey is LVAQKUCVBHHSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5S/c1-8(2)11(12(13)14)9-4-6-10(7-5-9)17-18(3,15)16/h4-8,11H,1-3H3,(H,13,14).
What are the key properties of 3-methyl-2-(4-methylsulfonyloxyphenyl)butanoic acid?
3-methyl-2-(4-methylsulfonyloxyphenyl)butanoic acid has a molecular weight of 272.32 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(4-methylsulfonyloxyphenyl)butanoic acid is sourced from PubChem (CID 23034431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).