2-(3-methoxypropylsulfonyl)-1-(3-methylphenyl)ethanone

C13H18O4S — CID 64637916

IUPAC2-(3-methoxypropylsulfonyl)-1-(3-methylphenyl)ethanone
SMILESCOCCCS(=O)(=O)CC(=O)c1cccc(C)c1
InChIInChI=1S/C13H18O4S/c1-11-5-3-6-12(9-11)13(14)10-18(15,16)8-4-7-17-2/h3,5-6,9H,4,7-8,10H2,1-2H3
InChIKeyYGQWICULSZPCLT-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.63
Rot. Bonds7

About 2-(3-methoxypropylsulfonyl)-1-(3-methylphenyl)ethanone

2-(3-methoxypropylsulfonyl)-1-(3-methylphenyl)ethanone (PubChem CID 64637916) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-(3-methoxypropylsulfonyl)-1-(3-methylphenyl)ethanone.

Molecular Properties

Compound Name2-(3-methoxypropylsulfonyl)-1-(3-methylphenyl)ethanone
PubChem CID64637916
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name2-(3-methoxypropylsulfonyl)-1-(3-methylphenyl)ethanone
SMILESCOCCCS(=O)(=O)CC(=O)c1cccc(C)c1
InChIInChI=1S/C13H18O4S/c1-11-5-3-6-12(9-11)13(14)10-18(15,16)8-4-7-17-2/h3,5-6,9H,4,7-8,10H2,1-2H3
InChIKeyYGQWICULSZPCLT-UHFFFAOYSA-N
XLogP1.63
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-methylphenyl)-2-(2-methylpropylsulfonyl)ethanone
CID 64641630
N-ethyl-2-[2-(3-methylphenyl)-2-oxoethyl]sulfonylacetamide
CID 114232961
5-methoxy-1-(3-methylphenyl)pentane-1,3-dione
CID 61308941
2-(3-methoxypropylsulfonyl)-1-(5-methylthiophen-2-yl)ethanone
CID 64637339
2-(4-aminobutylsulfonyl)-1-(3-methoxyphenyl)ethanone
CID 82180368
2-butylsulfonyl-1-(3-chlorophenyl)ethanone
CID 64635960
2-ethylsulfonyl-1-(3-methoxyphenyl)ethanone
CID 64643903
methyl 6-(3-methylphenyl)-6-oxohexanoate
CID 146007506
2-(2-methoxyethylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanone
CID 64644353
1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxyethylsulfonyl)ethanone
CID 64644347
2-(2-methoxyethylsulfonyl)-1-(2-methylphenyl)ethanone
CID 64642016
2-[butan-2-yl(2-methoxyethyl)amino]-1-(3-methylphenyl)ethanone
CID 54999936

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropylsulfonyl)-1-(3-methylphenyl)ethanone?
The IUPAC name of 2-(3-methoxypropylsulfonyl)-1-(3-methylphenyl)ethanone (CID 64637916) is 2-(3-methoxypropylsulfonyl)-1-(3-methylphenyl)ethanone.
What is the SMILES notation for 2-(3-methoxypropylsulfonyl)-1-(3-methylphenyl)ethanone?
The canonical SMILES for 2-(3-methoxypropylsulfonyl)-1-(3-methylphenyl)ethanone is COCCCS(=O)(=O)CC(=O)c1cccc(C)c1.
What is the InChIKey of 2-(3-methoxypropylsulfonyl)-1-(3-methylphenyl)ethanone?
The InChIKey is YGQWICULSZPCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-11-5-3-6-12(9-11)13(14)10-18(15,16)8-4-7-17-2/h3,5-6,9H,4,7-8,10H2,1-2H3.
What are the key properties of 2-(3-methoxypropylsulfonyl)-1-(3-methylphenyl)ethanone?
2-(3-methoxypropylsulfonyl)-1-(3-methylphenyl)ethanone has a molecular weight of 270.35 g/mol, XLogP of 1.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropylsulfonyl)-1-(3-methylphenyl)ethanone is sourced from PubChem (CID 64637916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).