1-(2,3-dimethoxyphenyl)-3-methylsulfonylpropan-1-one

C12H16O5S — CID 114983891

IUPAC1-(2,3-dimethoxyphenyl)-3-methylsulfonylpropan-1-one
SMILESCOc1cccc(C(=O)CCS(C)(=O)=O)c1OC
InChIInChI=1S/C12H16O5S/c1-16-11-6-4-5-9(12(11)17-2)10(13)7-8-18(3,14)15/h4-6H,7-8H2,1-3H3
InChIKeyLGWLHVTUQZQEBB-UHFFFAOYSA-N
MW272.32 g/mol
LogP1.32
Rot. Bonds6

About 1-(2,3-dimethoxyphenyl)-3-methylsulfonylpropan-1-one

1-(2,3-dimethoxyphenyl)-3-methylsulfonylpropan-1-one (PubChem CID 114983891) has the molecular formula C12H16O5S and a molecular weight of 272.32 g/mol. Its IUPAC name is 1-(2,3-dimethoxyphenyl)-3-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-(2,3-dimethoxyphenyl)-3-methylsulfonylpropan-1-one
PubChem CID114983891
Molecular FormulaC12H16O5S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Name1-(2,3-dimethoxyphenyl)-3-methylsulfonylpropan-1-one
SMILESCOc1cccc(C(=O)CCS(C)(=O)=O)c1OC
InChIInChI=1S/C12H16O5S/c1-16-11-6-4-5-9(12(11)17-2)10(13)7-8-18(3,14)15/h4-6H,7-8H2,1-3H3
InChIKeyLGWLHVTUQZQEBB-UHFFFAOYSA-N
XLogP1.32
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dimethoxyphenyl)-4-methoxybutan-1-one
CID 105135502
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3-methoxy-2-(3-methylsulfonylpropoxy)benzoic acid
CID 63190588
[3-(2,3-dimethoxybenzoyl)oxy-2-oxopropyl] 2,3-dimethoxybenzoate
CID 3910896
1-(3-amino-2-methylphenyl)-3-methylsulfonylpropan-1-one
CID 116604440
1-(2,3-dimethoxyphenyl)-2-(4-methylphenyl)ethanone
CID 61079926
1-(3-bromo-2-methylphenyl)-3-methylsulfonylpropan-1-one
CID 114969645
2-(2,3-dichlorophenyl)-1-(2,3-dimethoxyphenyl)ethanone
CID 107311518
2-butanoyl-6-methoxybenzenesulfonamide
CID 114274389
2,3-dimethoxybenzamide;hydrate
CID 141005510
(2,3-dimethoxyphenyl)-(2-methoxyphenyl)methanone
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2,3-dimethoxybenzoic acid;platinum;hydrate
CID 174478854

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethoxyphenyl)-3-methylsulfonylpropan-1-one?
The IUPAC name of 1-(2,3-dimethoxyphenyl)-3-methylsulfonylpropan-1-one (CID 114983891) is 1-(2,3-dimethoxyphenyl)-3-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-(2,3-dimethoxyphenyl)-3-methylsulfonylpropan-1-one?
The canonical SMILES for 1-(2,3-dimethoxyphenyl)-3-methylsulfonylpropan-1-one is COc1cccc(C(=O)CCS(C)(=O)=O)c1OC.
What is the InChIKey of 1-(2,3-dimethoxyphenyl)-3-methylsulfonylpropan-1-one?
The InChIKey is LGWLHVTUQZQEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5S/c1-16-11-6-4-5-9(12(11)17-2)10(13)7-8-18(3,14)15/h4-6H,7-8H2,1-3H3.
What are the key properties of 1-(2,3-dimethoxyphenyl)-3-methylsulfonylpropan-1-one?
1-(2,3-dimethoxyphenyl)-3-methylsulfonylpropan-1-one has a molecular weight of 272.32 g/mol, XLogP of 1.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethoxyphenyl)-3-methylsulfonylpropan-1-one is sourced from PubChem (CID 114983891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).