bis(1-ethylsulfonyl-4-methylbenzene);1-methyl-4-(2-methylbutan-2-ylsulfonyl)benzene;2-methyl-2-(4-methylphenyl)sulfonylpropan-1-ol

C41H58O9S4 — CID 158684241

IUPACbis(1-ethylsulfonyl-4-methylbenzene);1-methyl-4-(2-methylbutan-2-ylsulfonyl)benzene;2-methyl-2-(4-methylphenyl)sulfonylpropan-1-ol
SMILESCCC(C)(C)S(=O)(=O)c1ccc(C)cc1.CCS(=O)(=O)c1ccc(C)cc1.CCS(=O)(=O)c1ccc(C)cc1.Cc1ccc(S(=O)(=O)C(C)(C)CO)cc1
InChIInChI=1S/C12H18O2S.C11H16O3S.2C9H12O2S/c1-5-12(3,4)15(13,14)11-8-6-10(2)7-9-11;1-9-4-6-10(7-5-9)15(13,14)11(2,3)8-12;2*1-3-12(10,11)9-6-4-8(2)5-7-9/h6-9H,5H2,1-4H3;4-7,12H,8H2,1-3H3;2*4-7H,3H2,1-2H3
InChIKeyIFNJPHNJJIFEBW-UHFFFAOYSA-N
MW823.17 g/mol
LogP8.07
Rot. Bonds10

About bis(1-ethylsulfonyl-4-methylbenzene);1-methyl-4-(2-methylbutan-2-ylsulfonyl)benzene;2-methyl-2-(4-methylphenyl)sulfonylpropan-1-ol

bis(1-ethylsulfonyl-4-methylbenzene);1-methyl-4-(2-methylbutan-2-ylsulfonyl)benzene;2-methyl-2-(4-methylphenyl)sulfonylpropan-1-ol (PubChem CID 158684241) has the molecular formula C41H58O9S4 and a molecular weight of 823.17 g/mol. Its IUPAC name is bis(1-ethylsulfonyl-4-methylbenzene);1-methyl-4-(2-methylbutan-2-ylsulfonyl)benzene;2-methyl-2-(4-methylphenyl)sulfonylpropan-1-ol.

Molecular Properties

Compound Namebis(1-ethylsulfonyl-4-methylbenzene);1-methyl-4-(2-methylbutan-2-ylsulfonyl)benzene;2-methyl-2-(4-methylphenyl)sulfonylpropan-1-ol
PubChem CID158684241
Molecular FormulaC41H58O9S4
Molecular Weight823.17 g/mol
Exact Mass822.30
IUPAC Namebis(1-ethylsulfonyl-4-methylbenzene);1-methyl-4-(2-methylbutan-2-ylsulfonyl)benzene;2-methyl-2-(4-methylphenyl)sulfonylpropan-1-ol
SMILESCCC(C)(C)S(=O)(=O)c1ccc(C)cc1.CCS(=O)(=O)c1ccc(C)cc1.CCS(=O)(=O)c1ccc(C)cc1.Cc1ccc(S(=O)(=O)C(C)(C)CO)cc1
InChIInChI=1S/C12H18O2S.C11H16O3S.2C9H12O2S/c1-5-12(3,4)15(13,14)11-8-6-10(2)7-9-11;1-9-4-6-10(7-5-9)15(13,14)11(2,3)8-12;2*1-3-12(10,11)9-6-4-8(2)5-7-9/h6-9H,5H2,1-4H3;4-7,12H,8H2,1-3H3;2*4-7H,3H2,1-2H3
InChIKeyIFNJPHNJJIFEBW-UHFFFAOYSA-N
XLogP8.07
TPSA156.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.17
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[3-(4-Methylphenyl)sulfonyloxy-2,2-bis[(4-methylphenyl)sulfonyloxymethyl]propyl] 4-methylbenzenesulfonate
CID 301538
alpha,omega-Ditosyl triethylene glycol
CID 66764148
Di(p-toluenesulfonyl)ethylene glycol
CID 85876525
2,2-Difluoro-1,3-bis-(4-methylphenyl)sulfonylpropane-1,3-diol
CID 68500570
Triphenylsulfonium 1,1-difluoro-2-tosyloxyethanesulfonate
CID 86612197
[2,2-Difluoro-2-(triphenyl-lambda4-sulfanyl)oxysulfonylethyl] 4-methylbenzenesulfonate
CID 87393442
[(4-Methylphenyl)-diphenyl-lambda4-sulfanyl] 1,1-difluoro-2-hydroxyethanesulfonate
CID 89306622
3,5-Bis(trifluoromethyl)benzenethiol;ethanol;ethyl methanesulfonate;1-ethylsulfanyl-3,5-bis(trifluoromethyl)benzene;1-ethylsulfonyl-3,5-bis(trifluoromethyl)benzene;1-(1-fluoroethylsulfonyl)-3,5-bis(trifluoromethyl)benzene
CID 157248143
1,1-Difluoro-2-hydroxyethanesulfonate;(4-methylphenyl)-diphenylsulfanium
CID 159926706
Dibenzyl(cyclohexyl)sulfanium;1,1,2-trifluoro-3-(4-methylphenyl)sulfonyloxypropane-1-sulfonate
CID 160209646
Tribenzylsulfanium;1,1,2-trifluoro-3-(4-methylphenyl)sulfonyloxypropane-1-sulfonate
CID 160360414
Dibenzyl(4-dibenzylsulfoniobutyl)sulfanium;bis(1,1,2-trifluoro-3-hydroxypropane-1-sulfonate)
CID 162156749

Frequently Asked Questions

What is the IUPAC name of bis(1-ethylsulfonyl-4-methylbenzene);1-methyl-4-(2-methylbutan-2-ylsulfonyl)benzene;2-methyl-2-(4-methylphenyl)sulfonylpropan-1-ol?
The IUPAC name of bis(1-ethylsulfonyl-4-methylbenzene);1-methyl-4-(2-methylbutan-2-ylsulfonyl)benzene;2-methyl-2-(4-methylphenyl)sulfonylpropan-1-ol (CID 158684241) is bis(1-ethylsulfonyl-4-methylbenzene);1-methyl-4-(2-methylbutan-2-ylsulfonyl)benzene;2-methyl-2-(4-methylphenyl)sulfonylpropan-1-ol.
What is the SMILES notation for bis(1-ethylsulfonyl-4-methylbenzene);1-methyl-4-(2-methylbutan-2-ylsulfonyl)benzene;2-methyl-2-(4-methylphenyl)sulfonylpropan-1-ol?
The canonical SMILES for bis(1-ethylsulfonyl-4-methylbenzene);1-methyl-4-(2-methylbutan-2-ylsulfonyl)benzene;2-methyl-2-(4-methylphenyl)sulfonylpropan-1-ol is CCC(C)(C)S(=O)(=O)c1ccc(C)cc1.CCS(=O)(=O)c1ccc(C)cc1.CCS(=O)(=O)c1ccc(C)cc1.Cc1ccc(S(=O)(=O)C(C)(C)CO)cc1.
What is the InChIKey of bis(1-ethylsulfonyl-4-methylbenzene);1-methyl-4-(2-methylbutan-2-ylsulfonyl)benzene;2-methyl-2-(4-methylphenyl)sulfonylpropan-1-ol?
The InChIKey is IFNJPHNJJIFEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S.C11H16O3S.2C9H12O2S/c1-5-12(3,4)15(13,14)11-8-6-10(2)7-9-11;1-9-4-6-10(7-5-9)15(13,14)11(2,3)8-12;2*1-3-12(10,11)9-6-4-8(2)5-7-9/h6-9H,5H2,1-4H3;4-7,12H,8H2,1-3H3;2*4-7H,3H2,1-2H3.
What are the key properties of bis(1-ethylsulfonyl-4-methylbenzene);1-methyl-4-(2-methylbutan-2-ylsulfonyl)benzene;2-methyl-2-(4-methylphenyl)sulfonylpropan-1-ol?
bis(1-ethylsulfonyl-4-methylbenzene);1-methyl-4-(2-methylbutan-2-ylsulfonyl)benzene;2-methyl-2-(4-methylphenyl)sulfonylpropan-1-ol has a molecular weight of 823.17 g/mol, XLogP of 8.07, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-ethylsulfonyl-4-methylbenzene);1-methyl-4-(2-methylbutan-2-ylsulfonyl)benzene;2-methyl-2-(4-methylphenyl)sulfonylpropan-1-ol is sourced from PubChem (CID 158684241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).