1-(2,6-dimethoxyphenyl)-2-methyl-2-methylsulfonylpropan-1-ol

C13H20O5S — CID 115838545

IUPAC1-(2,6-dimethoxyphenyl)-2-methyl-2-methylsulfonylpropan-1-ol
SMILESCOc1cccc(OC)c1C(O)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C13H20O5S/c1-13(2,19(5,15)16)12(14)11-9(17-3)7-6-8-10(11)18-4/h6-8,12,14H,1-5H3
InChIKeyJXFDVFNLXAKLDX-UHFFFAOYSA-N
MW288.37 g/mol
LogP1.56
Rot. Bonds5

About 1-(2,6-dimethoxyphenyl)-2-methyl-2-methylsulfonylpropan-1-ol

1-(2,6-dimethoxyphenyl)-2-methyl-2-methylsulfonylpropan-1-ol (PubChem CID 115838545) has the molecular formula C13H20O5S and a molecular weight of 288.37 g/mol. Its IUPAC name is 1-(2,6-dimethoxyphenyl)-2-methyl-2-methylsulfonylpropan-1-ol.

Molecular Properties

Compound Name1-(2,6-dimethoxyphenyl)-2-methyl-2-methylsulfonylpropan-1-ol
PubChem CID115838545
Molecular FormulaC13H20O5S
Molecular Weight288.37 g/mol
Exact Mass288.10
IUPAC Name1-(2,6-dimethoxyphenyl)-2-methyl-2-methylsulfonylpropan-1-ol
SMILESCOc1cccc(OC)c1C(O)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C13H20O5S/c1-13(2,19(5,15)16)12(14)11-9(17-3)7-6-8-10(11)18-4/h6-8,12,14H,1-5H3
InChIKeyJXFDVFNLXAKLDX-UHFFFAOYSA-N
XLogP1.56
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-bromo-2,5-dimethoxyphenyl)-2-methyl-2-methylsulfonylpropan-1-ol
CID 105057055
3-(2-chloro-6-methoxyphenyl)-3-hydroxy-2,2-dimethylpropanenitrile
CID 104819043
1-(2,6-dimethoxyphenyl)-2-ethoxy-2-methylbutan-1-ol
CID 116810260
1-(2,6-dimethoxyphenyl)-4-ethylsulfonylbutan-1-ol
CID 115803647
(1R,2S)-1-amino-1-(2,6-dimethoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride
CID 171261410
3-amino-3-(2-methoxy-6-methylsulfonylphenyl)propanoic acid
CID 117435629
tert-butyl N-[(2S)-2-(2,6-dimethoxyphenyl)-2-hydroxyethyl]carbamate
CID 99909250
1-(3-bromo-4-methoxyphenyl)-3-methyl-3-methylsulfonylbutan-2-ol
CID 115779392
2-(3-methoxy-2-propan-2-ylphenyl)propan-2-ol
CID 117297916
1-(2,6-dimethoxyphenyl)prop-2-en-1-ol
CID 115814673
N-[1-(2,6-dimethoxyphenyl)-2-methylsulfonylethyl]propan-1-amine
CID 105051943
methanesulfonic acid;2-methoxyphenol
CID 71332079

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethoxyphenyl)-2-methyl-2-methylsulfonylpropan-1-ol?
The IUPAC name of 1-(2,6-dimethoxyphenyl)-2-methyl-2-methylsulfonylpropan-1-ol (CID 115838545) is 1-(2,6-dimethoxyphenyl)-2-methyl-2-methylsulfonylpropan-1-ol.
What is the SMILES notation for 1-(2,6-dimethoxyphenyl)-2-methyl-2-methylsulfonylpropan-1-ol?
The canonical SMILES for 1-(2,6-dimethoxyphenyl)-2-methyl-2-methylsulfonylpropan-1-ol is COc1cccc(OC)c1C(O)C(C)(C)S(C)(=O)=O.
What is the InChIKey of 1-(2,6-dimethoxyphenyl)-2-methyl-2-methylsulfonylpropan-1-ol?
The InChIKey is JXFDVFNLXAKLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5S/c1-13(2,19(5,15)16)12(14)11-9(17-3)7-6-8-10(11)18-4/h6-8,12,14H,1-5H3.
What are the key properties of 1-(2,6-dimethoxyphenyl)-2-methyl-2-methylsulfonylpropan-1-ol?
1-(2,6-dimethoxyphenyl)-2-methyl-2-methylsulfonylpropan-1-ol has a molecular weight of 288.37 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethoxyphenyl)-2-methyl-2-methylsulfonylpropan-1-ol is sourced from PubChem (CID 115838545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).