1-[3-methoxy-4-(3-methylsulfonylpropoxy)phenyl]ethanone

C13H18O5S — CID 63191642

IUPAC1-[3-methoxy-4-(3-methylsulfonylpropoxy)phenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCCCS(C)(=O)=O
InChIInChI=1S/C13H18O5S/c1-10(14)11-5-6-12(13(9-11)17-2)18-7-4-8-19(3,15)16/h5-6,9H,4,7-8H2,1-3H3
InChIKeyHZPUHQOKTBWHJT-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.71
Rot. Bonds7

About 1-[3-methoxy-4-(3-methylsulfonylpropoxy)phenyl]ethanone

1-[3-methoxy-4-(3-methylsulfonylpropoxy)phenyl]ethanone (PubChem CID 63191642) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is 1-[3-methoxy-4-(3-methylsulfonylpropoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-methoxy-4-(3-methylsulfonylpropoxy)phenyl]ethanone
PubChem CID63191642
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Name1-[3-methoxy-4-(3-methylsulfonylpropoxy)phenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCCCS(C)(=O)=O
InChIInChI=1S/C13H18O5S/c1-10(14)11-5-6-12(13(9-11)17-2)18-7-4-8-19(3,15)16/h5-6,9H,4,7-8H2,1-3H3
InChIKeyHZPUHQOKTBWHJT-UHFFFAOYSA-N
XLogP1.71
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-4-(3-methylsulfonylpropoxy)benzenecarbothioamide
CID 63191504
1-[3-methoxy-4-(3-methoxypropoxy)phenyl]ethanone
CID 60778711
3-methoxy-4-(3-methylsulfonylpropoxy)benzenecarboximidamide
CID 55160801
6-(4-acetyl-2-methoxyphenoxy)hexan-2-one
CID 62029689
4-methoxy-3-(2-methylsulfonylethoxy)benzoic acid
CID 54937511
4-(3-ethylsulfonylpropoxy)-3-methoxybenzoic acid
CID 65093653
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
1-[3-methoxy-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]phenyl]ethanone
CID 91376507
1-(3-butoxy-4-methoxyphenyl)ethanone
CID 21189688
1-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]ethanone;hydrochloride
CID 2992980
6-(4-acetyl-2-methoxyphenoxy)-2,2-dimethylhexanenitrile
CID 106710593

Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-4-(3-methylsulfonylpropoxy)phenyl]ethanone?
The IUPAC name of 1-[3-methoxy-4-(3-methylsulfonylpropoxy)phenyl]ethanone (CID 63191642) is 1-[3-methoxy-4-(3-methylsulfonylpropoxy)phenyl]ethanone.
What is the SMILES notation for 1-[3-methoxy-4-(3-methylsulfonylpropoxy)phenyl]ethanone?
The canonical SMILES for 1-[3-methoxy-4-(3-methylsulfonylpropoxy)phenyl]ethanone is COc1cc(C(C)=O)ccc1OCCCS(C)(=O)=O.
What is the InChIKey of 1-[3-methoxy-4-(3-methylsulfonylpropoxy)phenyl]ethanone?
The InChIKey is HZPUHQOKTBWHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5S/c1-10(14)11-5-6-12(13(9-11)17-2)18-7-4-8-19(3,15)16/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of 1-[3-methoxy-4-(3-methylsulfonylpropoxy)phenyl]ethanone?
1-[3-methoxy-4-(3-methylsulfonylpropoxy)phenyl]ethanone has a molecular weight of 286.35 g/mol, XLogP of 1.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-4-(3-methylsulfonylpropoxy)phenyl]ethanone is sourced from PubChem (CID 63191642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).