3-(2-hydroxy-6-methylsulfonylphenyl)-2-methylpropanoic acid

C11H14O5S — CID 117399286

IUPAC3-(2-hydroxy-6-methylsulfonylphenyl)-2-methylpropanoic acid
SMILESCC(Cc1c(O)cccc1S(C)(=O)=O)C(=O)O
InChIInChI=1S/C11H14O5S/c1-7(11(13)14)6-8-9(12)4-3-5-10(8)17(2,15)16/h3-5,7,12H,6H2,1-2H3,(H,13,14)
InChIKeyDZKZKZKHMWBVCQ-UHFFFAOYSA-N
MW258.29 g/mol
LogP1.06
Rot. Bonds4

About 3-(2-hydroxy-6-methylsulfonylphenyl)-2-methylpropanoic acid

3-(2-hydroxy-6-methylsulfonylphenyl)-2-methylpropanoic acid (PubChem CID 117399286) has the molecular formula C11H14O5S and a molecular weight of 258.29 g/mol. Its IUPAC name is 3-(2-hydroxy-6-methylsulfonylphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2-hydroxy-6-methylsulfonylphenyl)-2-methylpropanoic acid
PubChem CID117399286
Molecular FormulaC11H14O5S
Molecular Weight258.29 g/mol
Exact Mass258.06
IUPAC Name3-(2-hydroxy-6-methylsulfonylphenyl)-2-methylpropanoic acid
SMILESCC(Cc1c(O)cccc1S(C)(=O)=O)C(=O)O
InChIInChI=1S/C11H14O5S/c1-7(11(13)14)6-8-9(12)4-3-5-10(8)17(2,15)16/h3-5,7,12H,6H2,1-2H3,(H,13,14)
InChIKeyDZKZKZKHMWBVCQ-UHFFFAOYSA-N
XLogP1.06
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(2-hydroxy-6-methylsulfonylphenyl)-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-bromo-6-hydroxyphenyl)-2-methylpropanoic acid
CID 84738183
3-(3-hydroxy-2-methylsulfonylphenyl)-2-methylpropanoic acid
CID 117399283
2-methyl-3-(4-methyl-3-methylsulfonylphenyl)propanoic acid
CID 117394356
2-methyl-3-(3-methyl-4-methylsulfonylphenyl)propanoic acid
CID 117394359
3-(3-hydroxy-2-methylsulfanylphenyl)-2-methylpropanoic acid
CID 117325703
2-(1-hydroxyethyl)-3-methylsulfonylphenol
CID 117308118
3-(N-ethyl-2-methylsulfonylanilino)-2-methylpropanoic acid
CID 55123154
3-(2,7-dihydroxynaphthalen-1-yl)-2-methylpropanoic acid
CID 117367475
3-(4-chloro-2-hydroxyphenyl)-2-methylpropanoic acid
CID 131365879
2-amino-3-(2-methylsulfonylphenyl)propanoic acid
CID 117359904
(2S)-3-(2-chloro-6-fluorophenyl)-2-methylpropanoic acid
CID 42327266
2-(2-chloro-6-methylsulfonylphenyl)-2-hydroxyacetic acid
CID 117416079

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-6-methylsulfonylphenyl)-2-methylpropanoic acid?
The IUPAC name of 3-(2-hydroxy-6-methylsulfonylphenyl)-2-methylpropanoic acid (CID 117399286) is 3-(2-hydroxy-6-methylsulfonylphenyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(2-hydroxy-6-methylsulfonylphenyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(2-hydroxy-6-methylsulfonylphenyl)-2-methylpropanoic acid is CC(Cc1c(O)cccc1S(C)(=O)=O)C(=O)O.
What is the InChIKey of 3-(2-hydroxy-6-methylsulfonylphenyl)-2-methylpropanoic acid?
The InChIKey is DZKZKZKHMWBVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5S/c1-7(11(13)14)6-8-9(12)4-3-5-10(8)17(2,15)16/h3-5,7,12H,6H2,1-2H3,(H,13,14).
What are the key properties of 3-(2-hydroxy-6-methylsulfonylphenyl)-2-methylpropanoic acid?
3-(2-hydroxy-6-methylsulfonylphenyl)-2-methylpropanoic acid has a molecular weight of 258.29 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-6-methylsulfonylphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 117399286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).