2-methyl-3-(3-methyl-4-methylsulfonylphenyl)propanoic acid

C12H16O4S — CID 117394359

IUPAC2-methyl-3-(3-methyl-4-methylsulfonylphenyl)propanoic acid
SMILESCc1cc(CC(C)C(=O)O)ccc1S(C)(=O)=O
InChIInChI=1S/C12H16O4S/c1-8-6-10(7-9(2)12(13)14)4-5-11(8)17(3,15)16/h4-6,9H,7H2,1-3H3,(H,13,14)
InChIKeyVNONNYHYVVNFFF-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.66
Rot. Bonds4

About 2-methyl-3-(3-methyl-4-methylsulfonylphenyl)propanoic acid

2-methyl-3-(3-methyl-4-methylsulfonylphenyl)propanoic acid (PubChem CID 117394359) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 2-methyl-3-(3-methyl-4-methylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(3-methyl-4-methylsulfonylphenyl)propanoic acid
PubChem CID117394359
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name2-methyl-3-(3-methyl-4-methylsulfonylphenyl)propanoic acid
SMILESCc1cc(CC(C)C(=O)O)ccc1S(C)(=O)=O
InChIInChI=1S/C12H16O4S/c1-8-6-10(7-9(2)12(13)14)4-5-11(8)17(3,15)16/h4-6,9H,7H2,1-3H3,(H,13,14)
InChIKeyVNONNYHYVVNFFF-UHFFFAOYSA-N
XLogP1.66
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-(4-methyl-3-methylsulfonylphenyl)propanoic acid
CID 117394356
(2R)-3-(3,4-dimethylphenyl)-2-methylpropanoic acid
CID 94240670
3-[4-(carboxymethyl)-3-methylphenyl]-2-methylpropanoic acid
CID 171338440
3-(4-chloro-3-methylphenyl)-2-methylpropanoic acid
CID 83703696
3-(4-ethyl-3-methylphenyl)-2-methylpropanoic acid
CID 117295148
3-(3-ethyl-4-methylphenyl)-2-methylpropanoic acid
CID 84674441
2-(3-methyl-4-methylsulfonylphenyl)ethanol
CID 117305724
4-(chloromethyl)-2-methyl-1-methylsulfonylbenzene
CID 153283435
2-methyl-3-(2-methyl-4-methylsulfonylphenyl)propanoic acid
CID 117394358
2-methyl-3-(2-methyl-5-methylsulfonylphenyl)propanoic acid
CID 117394355
3-(3,5-difluoro-4-methylsulfonylphenyl)-2-methylpropanoic acid
CID 117445810
(2S)-3-(3-bromo-4-chlorophenyl)-2-methylpropanoic acid
CID 146013512

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3-methyl-4-methylsulfonylphenyl)propanoic acid?
The IUPAC name of 2-methyl-3-(3-methyl-4-methylsulfonylphenyl)propanoic acid (CID 117394359) is 2-methyl-3-(3-methyl-4-methylsulfonylphenyl)propanoic acid.
What is the SMILES notation for 2-methyl-3-(3-methyl-4-methylsulfonylphenyl)propanoic acid?
The canonical SMILES for 2-methyl-3-(3-methyl-4-methylsulfonylphenyl)propanoic acid is Cc1cc(CC(C)C(=O)O)ccc1S(C)(=O)=O.
What is the InChIKey of 2-methyl-3-(3-methyl-4-methylsulfonylphenyl)propanoic acid?
The InChIKey is VNONNYHYVVNFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-8-6-10(7-9(2)12(13)14)4-5-11(8)17(3,15)16/h4-6,9H,7H2,1-3H3,(H,13,14).
What are the key properties of 2-methyl-3-(3-methyl-4-methylsulfonylphenyl)propanoic acid?
2-methyl-3-(3-methyl-4-methylsulfonylphenyl)propanoic acid has a molecular weight of 256.32 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-methyl-4-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 117394359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).