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

C12H16O4S — CID 117394358

IUPAC2-methyl-3-(2-methyl-4-methylsulfonylphenyl)propanoic acid
SMILESCc1cc(S(C)(=O)=O)ccc1CC(C)C(=O)O
InChIInChI=1S/C12H16O4S/c1-8-7-11(17(3,15)16)5-4-10(8)6-9(2)12(13)14/h4-5,7,9H,6H2,1-3H3,(H,13,14)
InChIKeyNXFNYCOHLSMJFQ-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.66
Rot. Bonds4

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

2-methyl-3-(2-methyl-4-methylsulfonylphenyl)propanoic acid (PubChem CID 117394358) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 2-methyl-3-(2-methyl-4-methylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(2-methyl-4-methylsulfonylphenyl)propanoic acid
PubChem CID117394358
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name2-methyl-3-(2-methyl-4-methylsulfonylphenyl)propanoic acid
SMILESCc1cc(S(C)(=O)=O)ccc1CC(C)C(=O)O
InChIInChI=1S/C12H16O4S/c1-8-7-11(17(3,15)16)5-4-10(8)6-9(2)12(13)14/h4-5,7,9H,6H2,1-3H3,(H,13,14)
InChIKeyNXFNYCOHLSMJFQ-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-(2-methyl-5-methylsulfonylphenyl)propanoic acid
CID 117394355
2-amino-3-(2-methyl-4-methylsulfonylphenyl)propanoic acid
CID 117396432
(2R)-3-(2,4-dimethylphenyl)-2-methylpropanoic acid
CID 96752041
4-(2-methyl-4-methylsulfonylphenyl)butanoic acid
CID 117394411
3-[4-(carboxymethyl)-3-methylphenyl]-2-methylpropanoic acid
CID 171338440
3-(4-ethyl-3-methylphenyl)-2-methylpropanoic acid
CID 117295148
2-methyl-3-(4-methyl-3-methylsulfonylphenyl)propanoic acid
CID 117394356
2-methyl-3-(3-methyl-4-methylsulfonylphenyl)propanoic acid
CID 117394359
3-(5-fluoro-2,4-dimethylphenyl)-2-methylpropanoic acid
CID 84781211
2-(2-hydroxypropyl)-5-methylsulfonylphenol
CID 117332645
3-(3-hydroxy-2-methylsulfonylphenyl)-2-methylpropanoic acid
CID 117399283
3-(2-hydroxy-4,5-dimethylphenyl)-2-methylpropanoic acid
CID 131600841

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-methyl-4-methylsulfonylphenyl)propanoic acid?
The IUPAC name of 2-methyl-3-(2-methyl-4-methylsulfonylphenyl)propanoic acid (CID 117394358) is 2-methyl-3-(2-methyl-4-methylsulfonylphenyl)propanoic acid.
What is the SMILES notation for 2-methyl-3-(2-methyl-4-methylsulfonylphenyl)propanoic acid?
The canonical SMILES for 2-methyl-3-(2-methyl-4-methylsulfonylphenyl)propanoic acid is Cc1cc(S(C)(=O)=O)ccc1CC(C)C(=O)O.
What is the InChIKey of 2-methyl-3-(2-methyl-4-methylsulfonylphenyl)propanoic acid?
The InChIKey is NXFNYCOHLSMJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-8-7-11(17(3,15)16)5-4-10(8)6-9(2)12(13)14/h4-5,7,9H,6H2,1-3H3,(H,13,14).
What are the key properties of 2-methyl-3-(2-methyl-4-methylsulfonylphenyl)propanoic acid?
2-methyl-3-(2-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-(2-methyl-4-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 117394358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).