1-(4-methoxy-2-methylphenyl)-2-methylsulfonylpropan-1-ol

C12H18O4S — CID 113422305

IUPAC1-(4-methoxy-2-methylphenyl)-2-methylsulfonylpropan-1-ol
SMILESCOc1ccc(C(O)C(C)S(C)(=O)=O)c(C)c1
InChIInChI=1S/C12H18O4S/c1-8-7-10(16-3)5-6-11(8)12(13)9(2)17(4,14)15/h5-7,9,12-13H,1-4H3
InChIKeyMHUPLZLLIQZKTJ-UHFFFAOYSA-N
MW258.34 g/mol
LogP1.47
Rot. Bonds4

About 1-(4-methoxy-2-methylphenyl)-2-methylsulfonylpropan-1-ol

1-(4-methoxy-2-methylphenyl)-2-methylsulfonylpropan-1-ol (PubChem CID 113422305) has the molecular formula C12H18O4S and a molecular weight of 258.34 g/mol. Its IUPAC name is 1-(4-methoxy-2-methylphenyl)-2-methylsulfonylpropan-1-ol.

Molecular Properties

Compound Name1-(4-methoxy-2-methylphenyl)-2-methylsulfonylpropan-1-ol
PubChem CID113422305
Molecular FormulaC12H18O4S
Molecular Weight258.34 g/mol
Exact Mass258.09
IUPAC Name1-(4-methoxy-2-methylphenyl)-2-methylsulfonylpropan-1-ol
SMILESCOc1ccc(C(O)C(C)S(C)(=O)=O)c(C)c1
InChIInChI=1S/C12H18O4S/c1-8-7-10(16-3)5-6-11(8)12(13)9(2)17(4,14)15/h5-7,9,12-13H,1-4H3
InChIKeyMHUPLZLLIQZKTJ-UHFFFAOYSA-N
XLogP1.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-chloro-4-methoxyphenyl)-2-methylsulfonylpropan-1-ol
CID 104521148
N-ethyl-1-(4-methoxy-2-methylphenyl)-2-methylsulfonylpropan-1-amine
CID 104518588
2,2-dichloro-1-(4-methoxy-2-methylphenyl)ethanol
CID 164892247
2,3-dihydroxy-3-(4-methoxy-2-methylphenyl)propanoic acid
CID 170823897
2-methoxy-1-(4-methoxy-2-methylphenyl)-3-methylbutan-1-ol
CID 116711995
1-(5-methoxy-2-methylphenyl)ethanol
CID 84652412
1-(4-methoxy-2-methylphenyl)propan-1-ol
CID 13147116
(2,5-dimethylphenyl)-(4-methoxy-2-methylphenyl)methanol
CID 61101284
S-[2,3-dihydroxy-3-(4-methoxy-2-methylphenyl)propyl] ethanethioate
CID 170821864
(4-methoxy-2-methylphenyl)-phenylmethanol
CID 61101114
methyl 5-hydroxy-5-(4-methoxy-2-methylphenyl)-4-(methylamino)pentanoate
CID 82349885
[(2R,3R)-3-(4-methoxy-2-methylphenyl)butan-2-yl] (2S)-2-amino-3-methylbutanoate
CID 139473087

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-2-methylphenyl)-2-methylsulfonylpropan-1-ol?
The IUPAC name of 1-(4-methoxy-2-methylphenyl)-2-methylsulfonylpropan-1-ol (CID 113422305) is 1-(4-methoxy-2-methylphenyl)-2-methylsulfonylpropan-1-ol.
What is the SMILES notation for 1-(4-methoxy-2-methylphenyl)-2-methylsulfonylpropan-1-ol?
The canonical SMILES for 1-(4-methoxy-2-methylphenyl)-2-methylsulfonylpropan-1-ol is COc1ccc(C(O)C(C)S(C)(=O)=O)c(C)c1.
What is the InChIKey of 1-(4-methoxy-2-methylphenyl)-2-methylsulfonylpropan-1-ol?
The InChIKey is MHUPLZLLIQZKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S/c1-8-7-10(16-3)5-6-11(8)12(13)9(2)17(4,14)15/h5-7,9,12-13H,1-4H3.
What are the key properties of 1-(4-methoxy-2-methylphenyl)-2-methylsulfonylpropan-1-ol?
1-(4-methoxy-2-methylphenyl)-2-methylsulfonylpropan-1-ol has a molecular weight of 258.34 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-2-methylphenyl)-2-methylsulfonylpropan-1-ol is sourced from PubChem (CID 113422305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).