1-(3,4-dimethoxyphenyl)-3-methylsulfonylpropan-1-ol

C12H18O5S — CID 55095988

IUPAC1-(3,4-dimethoxyphenyl)-3-methylsulfonylpropan-1-ol
SMILESCOc1ccc(C(O)CCS(C)(=O)=O)cc1OC
InChIInChI=1S/C12H18O5S/c1-16-11-5-4-9(8-12(11)17-2)10(13)6-7-18(3,14)15/h4-5,8,10,13H,6-7H2,1-3H3
InChIKeyXULSRWHWKSHNNK-UHFFFAOYSA-N
MW274.34 g/mol
LogP1.17
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-3-methylsulfonylpropan-1-ol

1-(3,4-dimethoxyphenyl)-3-methylsulfonylpropan-1-ol (PubChem CID 55095988) has the molecular formula C12H18O5S and a molecular weight of 274.34 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-methylsulfonylpropan-1-ol.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-methylsulfonylpropan-1-ol
PubChem CID55095988
Molecular FormulaC12H18O5S
Molecular Weight274.34 g/mol
Exact Mass274.09
IUPAC Name1-(3,4-dimethoxyphenyl)-3-methylsulfonylpropan-1-ol
SMILESCOc1ccc(C(O)CCS(C)(=O)=O)cc1OC
InChIInChI=1S/C12H18O5S/c1-16-11-5-4-9(8-12(11)17-2)10(13)6-7-18(3,14)15/h4-5,8,10,13H,6-7H2,1-3H3
InChIKeyXULSRWHWKSHNNK-UHFFFAOYSA-N
XLogP1.17
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-fluoro-4-methoxyphenyl)-3-methylsulfonylpropan-1-ol
CID 65151867
1,6-bis(3,4-dimethoxyphenyl)hexane-1,6-diol
CID 118987415
1-(3,4-dimethoxyphenyl)-2-[methyl(2-methylsulfonylethyl)amino]ethanol
CID 79845125
1-(3,4-dimethylphenyl)-3-methylsulfonylpropan-1-ol
CID 65148550
1-(6-methoxynaphthalen-2-yl)-3-methylsulfonylpropan-1-ol
CID 65148590
(1S)-1-(3,4-dimethoxyphenyl)propane-1,3-diol
CID 92978371
3-methylsulfonyl-1-(2,4,5-trimethoxyphenyl)propan-1-ol
CID 65148029
1-(3,4-dimethoxyphenyl)-4-methylpentan-1-ol
CID 61099857
(1R)-1-(3,4-dimethoxyphenyl)propan-1-ol
CID 873110
1-(5-chloro-2-methoxyphenyl)-3-methylsulfonylpropan-1-ol
CID 115790708
4-(3,4-dimethoxyphenyl)-4-hydroxybutan-2-one
CID 24859749
1-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropan-1-amine
CID 142700262

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-methylsulfonylpropan-1-ol?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-methylsulfonylpropan-1-ol (CID 55095988) is 1-(3,4-dimethoxyphenyl)-3-methylsulfonylpropan-1-ol.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-methylsulfonylpropan-1-ol?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-methylsulfonylpropan-1-ol is COc1ccc(C(O)CCS(C)(=O)=O)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-methylsulfonylpropan-1-ol?
The InChIKey is XULSRWHWKSHNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5S/c1-16-11-5-4-9(8-12(11)17-2)10(13)6-7-18(3,14)15/h4-5,8,10,13H,6-7H2,1-3H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-methylsulfonylpropan-1-ol?
1-(3,4-dimethoxyphenyl)-3-methylsulfonylpropan-1-ol has a molecular weight of 274.34 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-methylsulfonylpropan-1-ol is sourced from PubChem (CID 55095988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).