3-hydroxy-5-(4-methylsulfonylphenyl)pentanoic acid

C12H16O5S — CID 174954090

IUPAC3-hydroxy-5-(4-methylsulfonylphenyl)pentanoic acid
SMILESCS(=O)(=O)c1ccc(CCC(O)CC(=O)O)cc1
InChIInChI=1S/C12H16O5S/c1-18(16,17)11-6-3-9(4-7-11)2-5-10(13)8-12(14)15/h3-4,6-7,10,13H,2,5,8H2,1H3,(H,14,15)
InChIKeyADAIUJOVTZPRIN-UHFFFAOYSA-N
MW272.32 g/mol
LogP0.86
Rot. Bonds6

About 3-hydroxy-5-(4-methylsulfonylphenyl)pentanoic acid

3-hydroxy-5-(4-methylsulfonylphenyl)pentanoic acid (PubChem CID 174954090) has the molecular formula C12H16O5S and a molecular weight of 272.32 g/mol. Its IUPAC name is 3-hydroxy-5-(4-methylsulfonylphenyl)pentanoic acid.

Molecular Properties

Compound Name3-hydroxy-5-(4-methylsulfonylphenyl)pentanoic acid
PubChem CID174954090
Molecular FormulaC12H16O5S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Name3-hydroxy-5-(4-methylsulfonylphenyl)pentanoic acid
SMILESCS(=O)(=O)c1ccc(CCC(O)CC(=O)O)cc1
InChIInChI=1S/C12H16O5S/c1-18(16,17)11-6-3-9(4-7-11)2-5-10(13)8-12(14)15/h3-4,6-7,10,13H,2,5,8H2,1H3,(H,14,15)
InChIKeyADAIUJOVTZPRIN-UHFFFAOYSA-N
XLogP0.86
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylsulfonylphenyl)hexane-3,4-diol
CID 83926391
2-[2-(4-methylsulfonylphenyl)ethyl]propane-1,3-diol
CID 83926331
(3R)-3-amino-4-(4-methylsulfonylphenyl)butanoic acid
CID 96664934
5-(4-methylsulfonylphenyl)pentanoic acid
CID 98784573
1-(4-methylsulfonylphenyl)-3-phenylpropan-1-ol
CID 114979015
(3R,4S)-3-amino-4-hydroxy-4-(4-methylsulfonylphenyl)butanoic acid
CID 171777382
3-hydroxy-5-(4-phenylmethoxyphenyl)pentanoic acid
CID 11381046
6-(4-fluorophenyl)-3-hydroxyhexanoic acid
CID 69088979
4-(4-methylsulfonylphenyl)butanamide
CID 66848825
(1R)-2-[[(2S)-4-(4-methylsulfonylphenyl)butan-2-yl]amino]-1-phenylethanol;hydrochloride
CID 70469832
2-[2-(4-methylsulfonylphenyl)ethylamino]acetamide
CID 115260140
5-(4-fluorophenyl)sulfonyl-3-hydroxypentanoic acid
CID 22389750

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-(4-methylsulfonylphenyl)pentanoic acid?
The IUPAC name of 3-hydroxy-5-(4-methylsulfonylphenyl)pentanoic acid (CID 174954090) is 3-hydroxy-5-(4-methylsulfonylphenyl)pentanoic acid.
What is the SMILES notation for 3-hydroxy-5-(4-methylsulfonylphenyl)pentanoic acid?
The canonical SMILES for 3-hydroxy-5-(4-methylsulfonylphenyl)pentanoic acid is CS(=O)(=O)c1ccc(CCC(O)CC(=O)O)cc1.
What is the InChIKey of 3-hydroxy-5-(4-methylsulfonylphenyl)pentanoic acid?
The InChIKey is ADAIUJOVTZPRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5S/c1-18(16,17)11-6-3-9(4-7-11)2-5-10(13)8-12(14)15/h3-4,6-7,10,13H,2,5,8H2,1H3,(H,14,15).
What are the key properties of 3-hydroxy-5-(4-methylsulfonylphenyl)pentanoic acid?
3-hydroxy-5-(4-methylsulfonylphenyl)pentanoic acid has a molecular weight of 272.32 g/mol, XLogP of 0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-(4-methylsulfonylphenyl)pentanoic acid is sourced from PubChem (CID 174954090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).