3-[4-(2-hydroxyethylsulfonyl)phenyl]propanoic acid

C11H14O5S — CID 43140844

IUPAC3-[4-(2-hydroxyethylsulfonyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(S(=O)(=O)CCO)cc1
InChIInChI=1S/C11H14O5S/c12-7-8-17(15,16)10-4-1-9(2-5-10)3-6-11(13)14/h1-2,4-5,12H,3,6-8H2,(H,13,14)
InChIKeySUYYPPQXXUJSIO-UHFFFAOYSA-N
MW258.29 g/mol
LogP0.47
Rot. Bonds6

About 3-[4-(2-hydroxyethylsulfonyl)phenyl]propanoic acid

3-[4-(2-hydroxyethylsulfonyl)phenyl]propanoic acid (PubChem CID 43140844) has the molecular formula C11H14O5S and a molecular weight of 258.29 g/mol. Its IUPAC name is 3-[4-(2-hydroxyethylsulfonyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2-hydroxyethylsulfonyl)phenyl]propanoic acid
PubChem CID43140844
Molecular FormulaC11H14O5S
Molecular Weight258.29 g/mol
Exact Mass258.06
IUPAC Name3-[4-(2-hydroxyethylsulfonyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(S(=O)(=O)CCO)cc1
InChIInChI=1S/C11H14O5S/c12-7-8-17(15,16)10-4-1-9(2-5-10)3-6-11(13)14/h1-2,4-5,12H,3,6-8H2,(H,13,14)
InChIKeySUYYPPQXXUJSIO-UHFFFAOYSA-N
XLogP0.47
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-propylsulfonylphenyl)propanoic acid
CID 43140837
3-[4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]phenyl]propanoic acid
CID 115942990
3-[4-(3-methoxy-3-methylbutyl)sulfonylphenyl]propanoic acid
CID 103034372
3-[4-(2-imidazol-1-ylethylsulfonyl)phenyl]propanoic acid
CID 43323528
3-[4-(2-methylpropyl)phenyl]sulfonylpropanoic acid
CID 93189570
3-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]propanoic acid
CID 54876098
3-[4-[2-(ethylamino)-2-oxoethyl]sulfonylphenyl]propanoic acid
CID 43140834
3-[4-[4-(2-carboxyethylsulfonyl)phenyl]phenyl]sulfonylpropanoic acid
CID 2192651
4-(2-carboxyethyl)phenolate
CID 101364536
5-(4-methylsulfonylphenyl)pentanoic acid
CID 98784573
3-[4-(sulfamoylamino)phenyl]propanoic acid
CID 114959005
14-(4-sulfophenyl)tetradecanoic acid
CID 90747531

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-hydroxyethylsulfonyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-(2-hydroxyethylsulfonyl)phenyl]propanoic acid (CID 43140844) is 3-[4-(2-hydroxyethylsulfonyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(2-hydroxyethylsulfonyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(2-hydroxyethylsulfonyl)phenyl]propanoic acid is O=C(O)CCc1ccc(S(=O)(=O)CCO)cc1.
What is the InChIKey of 3-[4-(2-hydroxyethylsulfonyl)phenyl]propanoic acid?
The InChIKey is SUYYPPQXXUJSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5S/c12-7-8-17(15,16)10-4-1-9(2-5-10)3-6-11(13)14/h1-2,4-5,12H,3,6-8H2,(H,13,14).
What are the key properties of 3-[4-(2-hydroxyethylsulfonyl)phenyl]propanoic acid?
3-[4-(2-hydroxyethylsulfonyl)phenyl]propanoic acid has a molecular weight of 258.29 g/mol, XLogP of 0.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxyethylsulfonyl)phenyl]propanoic acid is sourced from PubChem (CID 43140844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).