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

C13H18O4S — CID 117429237

IUPAC2,2-dimethyl-3-(4-methyl-2-methylsulfonylphenyl)propanoic acid
SMILESCc1ccc(CC(C)(C)C(=O)O)c(S(C)(=O)=O)c1
InChIInChI=1S/C13H18O4S/c1-9-5-6-10(8-13(2,3)12(14)15)11(7-9)18(4,16)17/h5-7H,8H2,1-4H3,(H,14,15)
InChIKeyLHBKQNMRVFJPSV-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.05
Rot. Bonds4

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

2,2-dimethyl-3-(4-methyl-2-methylsulfonylphenyl)propanoic acid (PubChem CID 117429237) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2,2-dimethyl-3-(4-methyl-2-methylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(4-methyl-2-methylsulfonylphenyl)propanoic acid
PubChem CID117429237
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name2,2-dimethyl-3-(4-methyl-2-methylsulfonylphenyl)propanoic acid
SMILESCc1ccc(CC(C)(C)C(=O)O)c(S(C)(=O)=O)c1
InChIInChI=1S/C13H18O4S/c1-9-5-6-10(8-13(2,3)12(14)15)11(7-9)18(4,16)17/h5-7H,8H2,1-4H3,(H,14,15)
InChIKeyLHBKQNMRVFJPSV-UHFFFAOYSA-N
XLogP2.05
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-hydroxy-4-methyl-2-methylsulfonylphenyl)-2,2-dimethylpropanoic acid
CID 117461944
3-(2-fluoro-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 83402760
3-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)-2,2-dimethylpropanoic acid
CID 117468898
2,2-dimethyl-3-(7-methyl-2-oxo-1H-quinolin-3-yl)propanoic acid
CID 84637709
3-(4-methyl-2-methylsulfonylphenyl)propanal
CID 117325699
3-(2-methoxy-3-methylsulfonylphenyl)-2,2-dimethylpropanoic acid
CID 117461941
N-methyl-2-(4-methyl-2-methylsulfonylphenyl)ethanamine
CID 117327514
3-(4-methyl-2-methylsulfonylphenyl)propan-1-amine
CID 117327500
3-(5-fluoro-2-methoxy-3-methylsulfonylphenyl)-2,2-dimethylpropanoic acid
CID 117489578
2,2-dimethyl-3-(2,3,5-trifluoro-4-methylsulfonylphenyl)propanoic acid
CID 117495261
2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-4-methylbenzenesulfonic acid
CID 56639315
2,2-dimethyl-3-(5-methyl-1-benzofuran-2-yl)propanoic acid
CID 117195137

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(4-methyl-2-methylsulfonylphenyl)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(4-methyl-2-methylsulfonylphenyl)propanoic acid (CID 117429237) is 2,2-dimethyl-3-(4-methyl-2-methylsulfonylphenyl)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(4-methyl-2-methylsulfonylphenyl)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(4-methyl-2-methylsulfonylphenyl)propanoic acid is Cc1ccc(CC(C)(C)C(=O)O)c(S(C)(=O)=O)c1.
What is the InChIKey of 2,2-dimethyl-3-(4-methyl-2-methylsulfonylphenyl)propanoic acid?
The InChIKey is LHBKQNMRVFJPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-9-5-6-10(8-13(2,3)12(14)15)11(7-9)18(4,16)17/h5-7H,8H2,1-4H3,(H,14,15).
What are the key properties of 2,2-dimethyl-3-(4-methyl-2-methylsulfonylphenyl)propanoic acid?
2,2-dimethyl-3-(4-methyl-2-methylsulfonylphenyl)propanoic acid has a molecular weight of 270.35 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(4-methyl-2-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 117429237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).