1-(2,3-dimethoxy-4-methylsulfonylphenyl)propan-2-ol

C12H18O5S — CID 117438463

IUPAC1-(2,3-dimethoxy-4-methylsulfonylphenyl)propan-2-ol
SMILESCOc1c(CC(C)O)ccc(S(C)(=O)=O)c1OC
InChIInChI=1S/C12H18O5S/c1-8(13)7-9-5-6-10(18(4,14)15)12(17-3)11(9)16-2/h5-6,8,13H,7H2,1-4H3
InChIKeyDMFGRXYIXHPDLR-UHFFFAOYSA-N
MW274.34 g/mol
LogP1.03
Rot. Bonds5

About 1-(2,3-dimethoxy-4-methylsulfonylphenyl)propan-2-ol

1-(2,3-dimethoxy-4-methylsulfonylphenyl)propan-2-ol (PubChem CID 117438463) has the molecular formula C12H18O5S and a molecular weight of 274.34 g/mol. Its IUPAC name is 1-(2,3-dimethoxy-4-methylsulfonylphenyl)propan-2-ol.

Molecular Properties

Compound Name1-(2,3-dimethoxy-4-methylsulfonylphenyl)propan-2-ol
PubChem CID117438463
Molecular FormulaC12H18O5S
Molecular Weight274.34 g/mol
Exact Mass274.09
IUPAC Name1-(2,3-dimethoxy-4-methylsulfonylphenyl)propan-2-ol
SMILESCOc1c(CC(C)O)ccc(S(C)(=O)=O)c1OC
InChIInChI=1S/C12H18O5S/c1-8(13)7-9-5-6-10(18(4,14)15)12(17-3)11(9)16-2/h5-6,8,13H,7H2,1-4H3
InChIKeyDMFGRXYIXHPDLR-UHFFFAOYSA-N
XLogP1.03
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dimethoxy-4-methylsulfonylphenyl)-N-methoxymethanamine
CID 117440327
1-(5-fluoro-2-methoxy-3-methylsulfonylphenyl)propan-2-ol
CID 117410056
1-(isocyanatomethyl)-2,3-dimethoxy-4-methylsulfonylbenzene
CID 117430857
2-(2-hydroxypropyl)-5-methylsulfonylphenol
CID 117332645
1-(3-bromo-2-methoxyphenyl)propan-2-ol
CID 83675437
2-(2-methoxy-3-methylsulfonylphenyl)propan-1-ol
CID 117362805
1-(2-fluoro-3,4-dimethoxyphenyl)propan-2-ol
CID 117305462
1-(2,5-difluoro-3-methylsulfonylphenyl)propan-2-ol
CID 117378627
1-(4-methoxy-2,3,5-trimethylphenyl)propan-2-ol
CID 117114492
1-[2-methoxy-3-(trifluoromethyl)phenyl]propan-2-ol
CID 117339947
2-(3-fluoro-2-methoxy-4-methylsulfonylphenyl)ethanamine
CID 117370209
1-(5-chloro-3-ethyl-2-methoxyphenyl)propan-2-ol
CID 117329700

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethoxy-4-methylsulfonylphenyl)propan-2-ol?
The IUPAC name of 1-(2,3-dimethoxy-4-methylsulfonylphenyl)propan-2-ol (CID 117438463) is 1-(2,3-dimethoxy-4-methylsulfonylphenyl)propan-2-ol.
What is the SMILES notation for 1-(2,3-dimethoxy-4-methylsulfonylphenyl)propan-2-ol?
The canonical SMILES for 1-(2,3-dimethoxy-4-methylsulfonylphenyl)propan-2-ol is COc1c(CC(C)O)ccc(S(C)(=O)=O)c1OC.
What is the InChIKey of 1-(2,3-dimethoxy-4-methylsulfonylphenyl)propan-2-ol?
The InChIKey is DMFGRXYIXHPDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5S/c1-8(13)7-9-5-6-10(18(4,14)15)12(17-3)11(9)16-2/h5-6,8,13H,7H2,1-4H3.
What are the key properties of 1-(2,3-dimethoxy-4-methylsulfonylphenyl)propan-2-ol?
1-(2,3-dimethoxy-4-methylsulfonylphenyl)propan-2-ol has a molecular weight of 274.34 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethoxy-4-methylsulfonylphenyl)propan-2-ol is sourced from PubChem (CID 117438463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).