1-[3-(tert-butylsulfonylmethyl)-4-ethoxyphenyl]ethanone

C15H22O4S — CID 64642742

IUPAC1-[3-(tert-butylsulfonylmethyl)-4-ethoxyphenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1CS(=O)(=O)C(C)(C)C
InChIInChI=1S/C15H22O4S/c1-6-19-14-8-7-12(11(2)16)9-13(14)10-20(17,18)15(3,4)5/h7-9H,6,10H2,1-5H3
InChIKeyOSYVFMSWNWPZAG-UHFFFAOYSA-N
MW298.40 g/mol
LogP3.00
Rot. Bonds5

About 1-[3-(tert-butylsulfonylmethyl)-4-ethoxyphenyl]ethanone

1-[3-(tert-butylsulfonylmethyl)-4-ethoxyphenyl]ethanone (PubChem CID 64642742) has the molecular formula C15H22O4S and a molecular weight of 298.40 g/mol. Its IUPAC name is 1-[3-(tert-butylsulfonylmethyl)-4-ethoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-(tert-butylsulfonylmethyl)-4-ethoxyphenyl]ethanone
PubChem CID64642742
Molecular FormulaC15H22O4S
Molecular Weight298.40 g/mol
Exact Mass298.12
IUPAC Name1-[3-(tert-butylsulfonylmethyl)-4-ethoxyphenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1CS(=O)(=O)C(C)(C)C
InChIInChI=1S/C15H22O4S/c1-6-19-14-8-7-12(11(2)16)9-13(14)10-20(17,18)15(3,4)5/h7-9H,6,10H2,1-5H3
InChIKeyOSYVFMSWNWPZAG-UHFFFAOYSA-N
XLogP3.00
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-ethoxy-3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]ethanone
CID 103705371
1-[4-ethoxy-3-[(1-methylimidazol-2-yl)sulfonylmethyl]phenyl]ethanone
CID 122159287
1-[4-ethoxy-3-(2-methylbutylsulfinylmethyl)phenyl]ethanone
CID 103746908
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
1-[4-ethoxy-3-(2-propan-2-yloxyethoxymethyl)phenyl]ethanone
CID 60862201
N-[(5-acetyl-2-ethoxyphenyl)methyl]-4-fluoro-N-methylbenzenesulfonamide
CID 112787896
1-[3-(2,2-difluoroethoxymethyl)-4-ethoxyphenyl]ethanone
CID 82005623
1-[3-[(4-chlorophenoxy)methyl]-4-ethoxyphenyl]ethanone
CID 60627754
1-[3-(azepan-1-ylmethyl)-4-ethoxyphenyl]ethanone
CID 60644688

Frequently Asked Questions

What is the IUPAC name of 1-[3-(tert-butylsulfonylmethyl)-4-ethoxyphenyl]ethanone?
The IUPAC name of 1-[3-(tert-butylsulfonylmethyl)-4-ethoxyphenyl]ethanone (CID 64642742) is 1-[3-(tert-butylsulfonylmethyl)-4-ethoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-(tert-butylsulfonylmethyl)-4-ethoxyphenyl]ethanone?
The canonical SMILES for 1-[3-(tert-butylsulfonylmethyl)-4-ethoxyphenyl]ethanone is CCOc1ccc(C(C)=O)cc1CS(=O)(=O)C(C)(C)C.
What is the InChIKey of 1-[3-(tert-butylsulfonylmethyl)-4-ethoxyphenyl]ethanone?
The InChIKey is OSYVFMSWNWPZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4S/c1-6-19-14-8-7-12(11(2)16)9-13(14)10-20(17,18)15(3,4)5/h7-9H,6,10H2,1-5H3.
What are the key properties of 1-[3-(tert-butylsulfonylmethyl)-4-ethoxyphenyl]ethanone?
1-[3-(tert-butylsulfonylmethyl)-4-ethoxyphenyl]ethanone has a molecular weight of 298.40 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(tert-butylsulfonylmethyl)-4-ethoxyphenyl]ethanone is sourced from PubChem (CID 64642742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).