3-methyl-3-[2-(oxetan-3-ylsulfonyl)phenyl]butanoic acid

C14H18O5S — CID 117480896

IUPAC3-methyl-3-[2-(oxetan-3-ylsulfonyl)phenyl]butanoic acid
SMILESCC(C)(CC(=O)O)c1ccccc1S(=O)(=O)C1COC1
InChIInChI=1S/C14H18O5S/c1-14(2,7-13(15)16)11-5-3-4-6-12(11)20(17,18)10-8-19-9-10/h3-6,10H,7-9H2,1-2H3,(H,15,16)
InChIKeyCJCREWVKVOLMLA-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.61
Rot. Bonds5

About 3-methyl-3-[2-(oxetan-3-ylsulfonyl)phenyl]butanoic acid

3-methyl-3-[2-(oxetan-3-ylsulfonyl)phenyl]butanoic acid (PubChem CID 117480896) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is 3-methyl-3-[2-(oxetan-3-ylsulfonyl)phenyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[2-(oxetan-3-ylsulfonyl)phenyl]butanoic acid
PubChem CID117480896
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Name3-methyl-3-[2-(oxetan-3-ylsulfonyl)phenyl]butanoic acid
SMILESCC(C)(CC(=O)O)c1ccccc1S(=O)(=O)C1COC1
InChIInChI=1S/C14H18O5S/c1-14(2,7-13(15)16)11-5-3-4-6-12(11)20(17,18)10-8-19-9-10/h3-6,10H,7-9H2,1-2H3,(H,15,16)
InChIKeyCJCREWVKVOLMLA-UHFFFAOYSA-N
XLogP1.61
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(oxetan-3-ylsulfonyl)phenol
CID 84680337
3-amino-3-[2-(oxetan-3-ylsulfonyl)phenyl]propanoic acid
CID 117459436
3-methyl-3-naphthalen-1-ylbutanoic acid
CID 79020311
3-methyl-3-[2-(oxan-4-yloxy)phenyl]butanoic acid
CID 117446292
3-(2-fluoro-3-methylphenyl)-3-methylbutanoic acid
CID 117300324
3-methyl-3-[2-(1-methylazetidin-3-yl)phenyl]butanoic acid
CID 117370965
N-methyl-2-[2-(oxetan-3-ylsulfonyl)phenyl]ethanamine
CID 117391546
O-[[2-(oxetan-3-ylsulfonyl)phenyl]methyl]hydroxylamine
CID 117359913
3-(3-fluoro-2-methylsulfonylphenyl)-3-methylbutanoic acid
CID 117438209
3-amino-4-(oxetan-3-ylsulfonyl)benzoic acid
CID 84805532
3-[2-(2,2-difluoropropyl)phenyl]-3-methylbutanoic acid
CID 117394032
3-(2-ethoxyphenyl)-3-methylbutanoic acid
CID 81003890

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[2-(oxetan-3-ylsulfonyl)phenyl]butanoic acid?
The IUPAC name of 3-methyl-3-[2-(oxetan-3-ylsulfonyl)phenyl]butanoic acid (CID 117480896) is 3-methyl-3-[2-(oxetan-3-ylsulfonyl)phenyl]butanoic acid.
What is the SMILES notation for 3-methyl-3-[2-(oxetan-3-ylsulfonyl)phenyl]butanoic acid?
The canonical SMILES for 3-methyl-3-[2-(oxetan-3-ylsulfonyl)phenyl]butanoic acid is CC(C)(CC(=O)O)c1ccccc1S(=O)(=O)C1COC1.
What is the InChIKey of 3-methyl-3-[2-(oxetan-3-ylsulfonyl)phenyl]butanoic acid?
The InChIKey is CJCREWVKVOLMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5S/c1-14(2,7-13(15)16)11-5-3-4-6-12(11)20(17,18)10-8-19-9-10/h3-6,10H,7-9H2,1-2H3,(H,15,16).
What are the key properties of 3-methyl-3-[2-(oxetan-3-ylsulfonyl)phenyl]butanoic acid?
3-methyl-3-[2-(oxetan-3-ylsulfonyl)phenyl]butanoic acid has a molecular weight of 298.36 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[2-(oxetan-3-ylsulfonyl)phenyl]butanoic acid is sourced from PubChem (CID 117480896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).