3-methylsulfonyl-1-(2,4,5-trimethoxyphenyl)propan-1-ol

C13H20O6S — CID 65148029

IUPAC3-methylsulfonyl-1-(2,4,5-trimethoxyphenyl)propan-1-ol
SMILESCOc1cc(OC)c(C(O)CCS(C)(=O)=O)cc1OC
InChIInChI=1S/C13H20O6S/c1-17-11-8-13(19-3)12(18-2)7-9(11)10(14)5-6-20(4,15)16/h7-8,10,14H,5-6H2,1-4H3
InChIKeySWBWDXZTYSQZRQ-UHFFFAOYSA-N
MW304.36 g/mol
LogP1.18
Rot. Bonds7

About 3-methylsulfonyl-1-(2,4,5-trimethoxyphenyl)propan-1-ol

3-methylsulfonyl-1-(2,4,5-trimethoxyphenyl)propan-1-ol (PubChem CID 65148029) has the molecular formula C13H20O6S and a molecular weight of 304.36 g/mol. Its IUPAC name is 3-methylsulfonyl-1-(2,4,5-trimethoxyphenyl)propan-1-ol.

Molecular Properties

Compound Name3-methylsulfonyl-1-(2,4,5-trimethoxyphenyl)propan-1-ol
PubChem CID65148029
Molecular FormulaC13H20O6S
Molecular Weight304.36 g/mol
Exact Mass304.10
IUPAC Name3-methylsulfonyl-1-(2,4,5-trimethoxyphenyl)propan-1-ol
SMILESCOc1cc(OC)c(C(O)CCS(C)(=O)=O)cc1OC
InChIInChI=1S/C13H20O6S/c1-17-11-8-13(19-3)12(18-2)7-9(11)10(14)5-6-20(4,15)16/h7-8,10,14H,5-6H2,1-4H3
InChIKeySWBWDXZTYSQZRQ-UHFFFAOYSA-N
XLogP1.18
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-3-methylsulfonylpropan-1-ol
CID 115790708
1-(3,4-dimethoxyphenyl)-3-methylsulfonylpropan-1-ol
CID 55095988
1-(5-bromo-2-methoxyphenyl)-4-methylsulfonylbutan-1-ol
CID 65145489
1-(5-chloro-2-methoxyphenyl)-4-methylsulfonylbutan-1-ol
CID 115780241
(1R)-2-amino-1-(2,4,5-trimethoxyphenyl)ethanol
CID 28743465
1-(3-fluoro-4-methoxyphenyl)-3-methylsulfonylpropan-1-ol
CID 65151867
4-methylsulfonyl-1-(2,3,4-trimethoxyphenyl)butan-1-ol
CID 65148516
1-(2-ethoxyphenyl)-3-methylsulfonylpropan-1-ol
CID 65145486
2-amino-1-(4,5-dimethoxy-2-methylsulfonylphenyl)ethanol
CID 117440336
1-(2,4-dimethylphenyl)-3-methylsulfonylpropan-1-ol
CID 65148088
1-(6-methoxynaphthalen-2-yl)-3-methylsulfonylpropan-1-ol
CID 65148590
3-methylsulfonyl-1-[2-(trifluoromethoxy)phenyl]propan-1-ol
CID 65148158

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-1-(2,4,5-trimethoxyphenyl)propan-1-ol?
The IUPAC name of 3-methylsulfonyl-1-(2,4,5-trimethoxyphenyl)propan-1-ol (CID 65148029) is 3-methylsulfonyl-1-(2,4,5-trimethoxyphenyl)propan-1-ol.
What is the SMILES notation for 3-methylsulfonyl-1-(2,4,5-trimethoxyphenyl)propan-1-ol?
The canonical SMILES for 3-methylsulfonyl-1-(2,4,5-trimethoxyphenyl)propan-1-ol is COc1cc(OC)c(C(O)CCS(C)(=O)=O)cc1OC.
What is the InChIKey of 3-methylsulfonyl-1-(2,4,5-trimethoxyphenyl)propan-1-ol?
The InChIKey is SWBWDXZTYSQZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6S/c1-17-11-8-13(19-3)12(18-2)7-9(11)10(14)5-6-20(4,15)16/h7-8,10,14H,5-6H2,1-4H3.
What are the key properties of 3-methylsulfonyl-1-(2,4,5-trimethoxyphenyl)propan-1-ol?
3-methylsulfonyl-1-(2,4,5-trimethoxyphenyl)propan-1-ol has a molecular weight of 304.36 g/mol, XLogP of 1.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-1-(2,4,5-trimethoxyphenyl)propan-1-ol is sourced from PubChem (CID 65148029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).