1-[4-[2-(3-methylphenoxy)ethylsulfonyl]phenyl]ethanone

C17H18O4S — CID 94780477

IUPAC1-[4-[2-(3-methylphenoxy)ethylsulfonyl]phenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)CCOc2cccc(C)c2)cc1
InChIInChI=1S/C17H18O4S/c1-13-4-3-5-16(12-13)21-10-11-22(19,20)17-8-6-15(7-9-17)14(2)18/h3-9,12H,10-11H2,1-2H3
InChIKeySJDJYWPFWLSAAV-UHFFFAOYSA-N
MW318.39 g/mol
LogP3.05
Rot. Bonds6

About 1-[4-[2-(3-methylphenoxy)ethylsulfonyl]phenyl]ethanone

1-[4-[2-(3-methylphenoxy)ethylsulfonyl]phenyl]ethanone (PubChem CID 94780477) has the molecular formula C17H18O4S and a molecular weight of 318.39 g/mol. Its IUPAC name is 1-[4-[2-(3-methylphenoxy)ethylsulfonyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(3-methylphenoxy)ethylsulfonyl]phenyl]ethanone
PubChem CID94780477
Molecular FormulaC17H18O4S
Molecular Weight318.39 g/mol
Exact Mass318.09
IUPAC Name1-[4-[2-(3-methylphenoxy)ethylsulfonyl]phenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)CCOc2cccc(C)c2)cc1
InChIInChI=1S/C17H18O4S/c1-13-4-3-5-16(12-13)21-10-11-22(19,20)17-8-6-15(7-9-17)14(2)18/h3-9,12H,10-11H2,1-2H3
InChIKeySJDJYWPFWLSAAV-UHFFFAOYSA-N
XLogP3.05
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-acetyl-N-methyl-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 26544493
1-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]ethanone
CID 78767186
N-[4-acetyl-2-[3-(3-methylphenoxy)propoxy]phenyl]acetamide
CID 24534083
1-[3-(2-methylsulfonylethoxy)phenyl]ethanone
CID 60917043
3-[2-(3-methylphenoxy)ethylsulfonyl]propanoic acid
CID 82180534
2-hydroxy-4-[2-(3-methylphenyl)sulfonylethoxy]benzoic acid
CID 19106015
2-(3-methylphenoxy)ethyl 4-(methylsulfamoyl)benzoate
CID 46670090
1-[4-[6-[3-[6-(4-acetylphenoxy)hexoxy]phenoxy]hexoxy]phenyl]ethanone
CID 23520521
3-[(3-acetylphenyl)sulfonylamino]-N-[3-(3-methylphenoxy)propyl]propanamide
CID 30947686
2-(3-methylphenoxy)ethyl 4-(diethylsulfamoyl)benzoate
CID 2557330
4-[2-(benzenesulfonyl)ethoxy]benzoic acid
CID 43532538
3-hydroxy-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 81265088

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-methylphenoxy)ethylsulfonyl]phenyl]ethanone?
The IUPAC name of 1-[4-[2-(3-methylphenoxy)ethylsulfonyl]phenyl]ethanone (CID 94780477) is 1-[4-[2-(3-methylphenoxy)ethylsulfonyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[2-(3-methylphenoxy)ethylsulfonyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[2-(3-methylphenoxy)ethylsulfonyl]phenyl]ethanone is CC(=O)c1ccc(S(=O)(=O)CCOc2cccc(C)c2)cc1.
What is the InChIKey of 1-[4-[2-(3-methylphenoxy)ethylsulfonyl]phenyl]ethanone?
The InChIKey is SJDJYWPFWLSAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4S/c1-13-4-3-5-16(12-13)21-10-11-22(19,20)17-8-6-15(7-9-17)14(2)18/h3-9,12H,10-11H2,1-2H3.
What are the key properties of 1-[4-[2-(3-methylphenoxy)ethylsulfonyl]phenyl]ethanone?
1-[4-[2-(3-methylphenoxy)ethylsulfonyl]phenyl]ethanone has a molecular weight of 318.39 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-methylphenoxy)ethylsulfonyl]phenyl]ethanone is sourced from PubChem (CID 94780477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).