1-(2,2-dimethoxyethoxy)-3-methylsulfonylbenzene

C11H16O5S — CID 66223828

IUPAC1-(2,2-dimethoxyethoxy)-3-methylsulfonylbenzene
SMILESCOC(COc1cccc(S(C)(=O)=O)c1)OC
InChIInChI=1S/C11H16O5S/c1-14-11(15-2)8-16-9-5-4-6-10(7-9)17(3,12)13/h4-7,11H,8H2,1-3H3
InChIKeyPPCPJPZSUHTHKT-UHFFFAOYSA-N
MW260.31 g/mol
LogP1.09
Rot. Bonds6

About 1-(2,2-dimethoxyethoxy)-3-methylsulfonylbenzene

1-(2,2-dimethoxyethoxy)-3-methylsulfonylbenzene (PubChem CID 66223828) has the molecular formula C11H16O5S and a molecular weight of 260.31 g/mol. Its IUPAC name is 1-(2,2-dimethoxyethoxy)-3-methylsulfonylbenzene.

Molecular Properties

Compound Name1-(2,2-dimethoxyethoxy)-3-methylsulfonylbenzene
PubChem CID66223828
Molecular FormulaC11H16O5S
Molecular Weight260.31 g/mol
Exact Mass260.07
IUPAC Name1-(2,2-dimethoxyethoxy)-3-methylsulfonylbenzene
SMILESCOC(COc1cccc(S(C)(=O)=O)c1)OC
InChIInChI=1S/C11H16O5S/c1-14-11(15-2)8-16-9-5-4-6-10(7-9)17(3,12)13/h4-7,11H,8H2,1-3H3
InChIKeyPPCPJPZSUHTHKT-UHFFFAOYSA-N
XLogP1.09
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-(3-methylsulfonylphenoxy)propanenitrile
CID 43806985
1-(fluoromethoxy)-3-methylsulfonylbenzene
CID 68604841
2-methyl-3-(3-methylsulfonylphenoxy)propanethioamide
CID 43807014
[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl] carbamate
CID 175231524
2-ethoxy-3-(3-methylsulfonylphenoxy)propan-1-amine
CID 63070637
2-ethoxy-3-(3-methylsulfonylphenoxy)propanoic acid
CID 63074684
(1R)-1-(2-fluorophenyl)-2-(3-methylsulfonylphenoxy)ethanol
CID 97243469
2-methyl-1-(3-methylsulfonylphenoxy)propan-2-ol
CID 60878036
4-(3-methylsulfonylphenoxy)butan-1-ol
CID 43612928
1-fluoro-3-[2-(3-methylsulfonylphenoxy)ethoxy]benzene
CID 52619425
(2R)-1-(3-methylsulfonylphenoxy)-3-phenylmethoxypropan-2-ol
CID 167872482
1-(2,5-difluorophenyl)-2-(3-methylsulfonylphenoxy)ethanol
CID 109416332

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethoxyethoxy)-3-methylsulfonylbenzene?
The IUPAC name of 1-(2,2-dimethoxyethoxy)-3-methylsulfonylbenzene (CID 66223828) is 1-(2,2-dimethoxyethoxy)-3-methylsulfonylbenzene.
What is the SMILES notation for 1-(2,2-dimethoxyethoxy)-3-methylsulfonylbenzene?
The canonical SMILES for 1-(2,2-dimethoxyethoxy)-3-methylsulfonylbenzene is COC(COc1cccc(S(C)(=O)=O)c1)OC.
What is the InChIKey of 1-(2,2-dimethoxyethoxy)-3-methylsulfonylbenzene?
The InChIKey is PPCPJPZSUHTHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5S/c1-14-11(15-2)8-16-9-5-4-6-10(7-9)17(3,12)13/h4-7,11H,8H2,1-3H3.
What are the key properties of 1-(2,2-dimethoxyethoxy)-3-methylsulfonylbenzene?
1-(2,2-dimethoxyethoxy)-3-methylsulfonylbenzene has a molecular weight of 260.31 g/mol, XLogP of 1.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethoxyethoxy)-3-methylsulfonylbenzene is sourced from PubChem (CID 66223828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).