1-[4-ethoxy-3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]ethanone

C16H24O4S — CID 103705371

IUPAC1-[4-ethoxy-3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1CS(=O)(=O)C(C)C(C)C
InChIInChI=1S/C16H24O4S/c1-6-20-16-8-7-14(12(4)17)9-15(16)10-21(18,19)13(5)11(2)3/h7-9,11,13H,6,10H2,1-5H3
InChIKeyUEOHYPLGRAMYTR-UHFFFAOYSA-N
MW312.43 g/mol
LogP3.25
Rot. Bonds7

About 1-[4-ethoxy-3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]ethanone

1-[4-ethoxy-3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]ethanone (PubChem CID 103705371) has the molecular formula C16H24O4S and a molecular weight of 312.43 g/mol. Its IUPAC name is 1-[4-ethoxy-3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-ethoxy-3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]ethanone
PubChem CID103705371
Molecular FormulaC16H24O4S
Molecular Weight312.43 g/mol
Exact Mass312.14
IUPAC Name1-[4-ethoxy-3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1CS(=O)(=O)C(C)C(C)C
InChIInChI=1S/C16H24O4S/c1-6-20-16-8-7-14(12(4)17)9-15(16)10-21(18,19)13(5)11(2)3/h7-9,11,13H,6,10H2,1-5H3
InChIKeyUEOHYPLGRAMYTR-UHFFFAOYSA-N
XLogP3.25
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(tert-butylsulfonylmethyl)-4-ethoxyphenyl]ethanone
CID 64642742
1-[4-ethoxy-3-(2-methylbutylsulfinylmethyl)phenyl]ethanone
CID 103746908
1-[4-ethoxy-3-(3-hydroxybutan-2-ylsulfanylmethyl)phenyl]ethanone
CID 103705798
1-[4-ethoxy-3-(3-methylbutoxymethyl)phenyl]ethanone
CID 60861705
1-[4-ethoxy-3-[(1-methylimidazol-2-yl)sulfonylmethyl]phenyl]ethanone
CID 122159287
1-[4-ethoxy-3-(2-propan-2-yloxyethoxymethyl)phenyl]ethanone
CID 60862201
1-[3-(2,2-difluoroethoxymethyl)-4-ethoxyphenyl]ethanone
CID 82005623
1-[4-ethoxy-3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]ethanone
CID 60683609
2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]acetic acid
CID 43237581
2-[(5-acetyl-2-ethoxyphenyl)methyl-methylamino]acetic acid
CID 43442595
1-[3-[[2-aminoethyl(methyl)amino]methyl]-4-ethoxyphenyl]ethanone
CID 62687564
N-[(5-acetyl-2-ethoxyphenyl)methyl]-4-fluoro-N-methylbenzenesulfonamide
CID 112787896

Frequently Asked Questions

What is the IUPAC name of 1-[4-ethoxy-3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]ethanone?
The IUPAC name of 1-[4-ethoxy-3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]ethanone (CID 103705371) is 1-[4-ethoxy-3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-ethoxy-3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-ethoxy-3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]ethanone is CCOc1ccc(C(C)=O)cc1CS(=O)(=O)C(C)C(C)C.
What is the InChIKey of 1-[4-ethoxy-3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]ethanone?
The InChIKey is UEOHYPLGRAMYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4S/c1-6-20-16-8-7-14(12(4)17)9-15(16)10-21(18,19)13(5)11(2)3/h7-9,11,13H,6,10H2,1-5H3.
What are the key properties of 1-[4-ethoxy-3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]ethanone?
1-[4-ethoxy-3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]ethanone has a molecular weight of 312.43 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethoxy-3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]ethanone is sourced from PubChem (CID 103705371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).