3-(2-methoxy-3-methylsulfonylphenyl)-2,2-dimethylpropanoic acid

C13H18O5S — CID 117461941

IUPAC3-(2-methoxy-3-methylsulfonylphenyl)-2,2-dimethylpropanoic acid
SMILESCOc1c(CC(C)(C)C(=O)O)cccc1S(C)(=O)=O
InChIInChI=1S/C13H18O5S/c1-13(2,12(14)15)8-9-6-5-7-10(11(9)18-3)19(4,16)17/h5-7H,8H2,1-4H3,(H,14,15)
InChIKeyZEIIBUOSBAJMHW-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.75
Rot. Bonds5

About 3-(2-methoxy-3-methylsulfonylphenyl)-2,2-dimethylpropanoic acid

3-(2-methoxy-3-methylsulfonylphenyl)-2,2-dimethylpropanoic acid (PubChem CID 117461941) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is 3-(2-methoxy-3-methylsulfonylphenyl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(2-methoxy-3-methylsulfonylphenyl)-2,2-dimethylpropanoic acid
PubChem CID117461941
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Name3-(2-methoxy-3-methylsulfonylphenyl)-2,2-dimethylpropanoic acid
SMILESCOc1c(CC(C)(C)C(=O)O)cccc1S(C)(=O)=O
InChIInChI=1S/C13H18O5S/c1-13(2,12(14)15)8-9-6-5-7-10(11(9)18-3)19(4,16)17/h5-7H,8H2,1-4H3,(H,14,15)
InChIKeyZEIIBUOSBAJMHW-UHFFFAOYSA-N
XLogP1.75
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-ethyl-2-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117345111
3-(5-fluoro-2-methoxy-3-methylsulfonylphenyl)-2,2-dimethylpropanoic acid
CID 117489578
3-[3-(1,1-difluoroethyl)-2-methoxyphenyl]-2,2-dimethylpropanoic acid
CID 117433409
O-[2-(2-methoxy-3-methylsulfonylphenyl)ethyl]hydroxylamine
CID 117365223
3-(4-chloro-3-hydroxy-2-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117400353
2,2-dimethyl-3-(4-methyl-2-methylsulfonylphenyl)propanoic acid
CID 117429237
2-methoxy-3-methylsulfonylbenzamide
CID 70437297
3-(1-benzofuran-4-yl)-2,2-dimethylpropanoic acid
CID 117310807
3-[2-(1-methoxy-2-methylpropan-2-yl)phenyl]-2,2-dimethylpropanoic acid
CID 117107937
3-(2-hydroxy-3-methoxy-4-methylphenyl)-2,2-dimethylpropanoic acid
CID 117348985
3-(2-acetamido-3-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117417062
2-[(2-methoxy-3-methylsulfonylphenyl)methyl]piperidine
CID 117455719

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-3-methylsulfonylphenyl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(2-methoxy-3-methylsulfonylphenyl)-2,2-dimethylpropanoic acid (CID 117461941) is 3-(2-methoxy-3-methylsulfonylphenyl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(2-methoxy-3-methylsulfonylphenyl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(2-methoxy-3-methylsulfonylphenyl)-2,2-dimethylpropanoic acid is COc1c(CC(C)(C)C(=O)O)cccc1S(C)(=O)=O.
What is the InChIKey of 3-(2-methoxy-3-methylsulfonylphenyl)-2,2-dimethylpropanoic acid?
The InChIKey is ZEIIBUOSBAJMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5S/c1-13(2,12(14)15)8-9-6-5-7-10(11(9)18-3)19(4,16)17/h5-7H,8H2,1-4H3,(H,14,15).
What are the key properties of 3-(2-methoxy-3-methylsulfonylphenyl)-2,2-dimethylpropanoic acid?
3-(2-methoxy-3-methylsulfonylphenyl)-2,2-dimethylpropanoic acid has a molecular weight of 286.35 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-3-methylsulfonylphenyl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117461941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).