3-(2-phenoxyethylsulfonyl)butanoic acid

C12H16O5S — CID 66113224

IUPAC3-(2-phenoxyethylsulfonyl)butanoic acid
SMILESCC(CC(=O)O)S(=O)(=O)CCOc1ccccc1
InChIInChI=1S/C12H16O5S/c1-10(9-12(13)14)18(15,16)8-7-17-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,13,14)
InChIKeyGQJQIABGTPYPHL-UHFFFAOYSA-N
MW272.32 g/mol
LogP1.34
Rot. Bonds7

About 3-(2-phenoxyethylsulfonyl)butanoic acid

3-(2-phenoxyethylsulfonyl)butanoic acid (PubChem CID 66113224) has the molecular formula C12H16O5S and a molecular weight of 272.32 g/mol. Its IUPAC name is 3-(2-phenoxyethylsulfonyl)butanoic acid.

Molecular Properties

Compound Name3-(2-phenoxyethylsulfonyl)butanoic acid
PubChem CID66113224
Molecular FormulaC12H16O5S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Name3-(2-phenoxyethylsulfonyl)butanoic acid
SMILESCC(CC(=O)O)S(=O)(=O)CCOc1ccccc1
InChIInChI=1S/C12H16O5S/c1-10(9-12(13)14)18(15,16)8-7-17-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,13,14)
InChIKeyGQJQIABGTPYPHL-UHFFFAOYSA-N
XLogP1.34
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(3-bromophenoxy)ethylsulfonyl]butanoic acid
CID 66114579
3-(4-phenylbutylsulfonyl)butanoic acid
CID 114333686
2-phenoxyethyl 2-aminopropanoate
CID 61301873
1-[4-(2-propan-2-ylsulfonylethoxy)phenyl]propan-2-one
CID 106725005
2-phenoxyethanesulfonamide
CID 54595861
4-(3-phenoxypropylsulfonyl)butan-2-amine
CID 81193496
2-methyl-3-(2-phenoxyethylsulfonyl)propan-1-amine
CID 81202614
2-methyl-1-(2-phenoxyethylsulfonyl)propan-2-amine
CID 81188680
2-methyl-2-(3-phenoxypropylsulfonyl)propanoic acid
CID 81229811
3-(4-phenoxybutylsulfonyl)propanoic acid
CID 82180539
2-[2-(4-methoxyphenoxy)ethylsulfonyl]butanoic acid
CID 105354487
N-(2-aminopropyl)-4-phenoxybutanamide
CID 82354182

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenoxyethylsulfonyl)butanoic acid?
The IUPAC name of 3-(2-phenoxyethylsulfonyl)butanoic acid (CID 66113224) is 3-(2-phenoxyethylsulfonyl)butanoic acid.
What is the SMILES notation for 3-(2-phenoxyethylsulfonyl)butanoic acid?
The canonical SMILES for 3-(2-phenoxyethylsulfonyl)butanoic acid is CC(CC(=O)O)S(=O)(=O)CCOc1ccccc1.
What is the InChIKey of 3-(2-phenoxyethylsulfonyl)butanoic acid?
The InChIKey is GQJQIABGTPYPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5S/c1-10(9-12(13)14)18(15,16)8-7-17-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,13,14).
What are the key properties of 3-(2-phenoxyethylsulfonyl)butanoic acid?
3-(2-phenoxyethylsulfonyl)butanoic acid has a molecular weight of 272.32 g/mol, XLogP of 1.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenoxyethylsulfonyl)butanoic acid is sourced from PubChem (CID 66113224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).