1-(2,2-dimethoxyethylsulfonyl)-3-methylbenzene

C11H16O4S — CID 66222400

IUPAC1-(2,2-dimethoxyethylsulfonyl)-3-methylbenzene
SMILESCOC(CS(=O)(=O)c1cccc(C)c1)OC
InChIInChI=1S/C11H16O4S/c1-9-5-4-6-10(7-9)16(12,13)8-11(14-2)15-3/h4-7,11H,8H2,1-3H3
InChIKeyVOVYUARFNOGDFK-UHFFFAOYSA-N
MW244.31 g/mol
LogP1.39
Rot. Bonds5

About 1-(2,2-dimethoxyethylsulfonyl)-3-methylbenzene

1-(2,2-dimethoxyethylsulfonyl)-3-methylbenzene (PubChem CID 66222400) has the molecular formula C11H16O4S and a molecular weight of 244.31 g/mol. Its IUPAC name is 1-(2,2-dimethoxyethylsulfonyl)-3-methylbenzene.

Molecular Properties

Compound Name1-(2,2-dimethoxyethylsulfonyl)-3-methylbenzene
PubChem CID66222400
Molecular FormulaC11H16O4S
Molecular Weight244.31 g/mol
Exact Mass244.08
IUPAC Name1-(2,2-dimethoxyethylsulfonyl)-3-methylbenzene
SMILESCOC(CS(=O)(=O)c1cccc(C)c1)OC
InChIInChI=1S/C11H16O4S/c1-9-5-4-6-10(7-9)16(12,13)8-11(14-2)15-3/h4-7,11H,8H2,1-3H3
InChIKeyVOVYUARFNOGDFK-UHFFFAOYSA-N
XLogP1.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-3-methylbenzene
CID 64758113
2-(2,2-dimethoxyethylsulfonyl)naphthalene
CID 66223688
1-(2-methoxyphenyl)-2-(3-methylphenyl)sulfonylethanol
CID 106585319
1-(4-methylphenyl)-2-(3-methylphenyl)sulfonylethanol
CID 106585286
1-(methylamino)-3-(3-methylphenyl)sulfonylpropan-2-ol
CID 79022604
1-cyclopropyl-2-(3-methylphenyl)sulfonylethanol
CID 106585298
N-[(3-methylphenyl)sulfonylmethyl]propan-2-amine
CID 117036397
3-(3-methylphenyl)sulfonyl-2-phenylpropan-1-amine
CID 64698276
1-(2-methylphenyl)-2-(3-methylphenyl)sulfonylethanol
CID 106585310
1-(2-ethoxyethylsulfonyl)-3-methylbenzene
CID 91509365
1-methyl-3-prop-2-ynylsulfonylbenzene
CID 82368810
1-(3-chloropropylsulfonyl)-3-methylbenzene
CID 21272204

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethoxyethylsulfonyl)-3-methylbenzene?
The IUPAC name of 1-(2,2-dimethoxyethylsulfonyl)-3-methylbenzene (CID 66222400) is 1-(2,2-dimethoxyethylsulfonyl)-3-methylbenzene.
What is the SMILES notation for 1-(2,2-dimethoxyethylsulfonyl)-3-methylbenzene?
The canonical SMILES for 1-(2,2-dimethoxyethylsulfonyl)-3-methylbenzene is COC(CS(=O)(=O)c1cccc(C)c1)OC.
What is the InChIKey of 1-(2,2-dimethoxyethylsulfonyl)-3-methylbenzene?
The InChIKey is VOVYUARFNOGDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4S/c1-9-5-4-6-10(7-9)16(12,13)8-11(14-2)15-3/h4-7,11H,8H2,1-3H3.
What are the key properties of 1-(2,2-dimethoxyethylsulfonyl)-3-methylbenzene?
1-(2,2-dimethoxyethylsulfonyl)-3-methylbenzene has a molecular weight of 244.31 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethoxyethylsulfonyl)-3-methylbenzene is sourced from PubChem (CID 66222400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).