1-ethyl-4-methylsulfonylbenzene

C27H36O6S3 — CID 143759723

IUPAC1-ethyl-4-methylsulfonylbenzene
SMILESCCc1ccc(S(C)(=O)=O)cc1.CCc1ccc(S(C)(=O)=O)cc1.CCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/3C9H12O2S/c3*1-3-8-4-6-9(7-5-8)12(2,10)11/h3*4-7H,3H2,1-2H3
InChIKeySZTGOKJQBKIFHP-UHFFFAOYSA-N
MW552.78 g/mol
LogP4.96
Rot. Bonds6

About 1-ethyl-4-methylsulfonylbenzene

1-ethyl-4-methylsulfonylbenzene (PubChem CID 143759723) has the molecular formula C27H36O6S3 and a molecular weight of 552.78 g/mol. Its IUPAC name is 1-ethyl-4-methylsulfonylbenzene.

Molecular Properties

Compound Name1-ethyl-4-methylsulfonylbenzene
PubChem CID143759723
Molecular FormulaC27H36O6S3
Molecular Weight552.78 g/mol
Exact Mass552.17
IUPAC Name1-ethyl-4-methylsulfonylbenzene
SMILESCCc1ccc(S(C)(=O)=O)cc1.CCc1ccc(S(C)(=O)=O)cc1.CCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/3C9H12O2S/c3*1-3-8-4-6-9(7-5-8)12(2,10)11/h3*4-7H,3H2,1-2H3
InChIKeySZTGOKJQBKIFHP-UHFFFAOYSA-N
XLogP4.96
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.78
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-ethylphenyl)-(4-methylsulfonylphenyl)methanone
CID 43338338
(4-ethylphenyl)-methyl-methylidene-oxo-λ6-sulfane
CID 58248155
(4-ethylphenyl)-imino-methyl-oxo-λ6-sulfane
CID 147118244
2-ethyl-6-methylsulfonylnaphthalene
CID 67478428
calcium bis(4-ethylbenzenesulfonate)
CID 87263292
3-(4-ethylphenyl)-N-[(4-methylsulfonylphenyl)methyl]propanamide
CID 110784514
4-ethylbenzenesulfonothioamide
CID 154167373
1-(benzenesulfonyl)-4-ethylbenzene
CID 578693
(4-ethylphenyl)sulfonylformonitrile
CID 117036973
2-(4-methylsulfonylphenyl)ethanamine chloride
CID 20849935
N-[(4-methylsulfonylphenyl)methyl]propane-1-sulfonamide
CID 47387345
N-[(4-ethylphenyl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 43717610

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-methylsulfonylbenzene?
The IUPAC name of 1-ethyl-4-methylsulfonylbenzene (CID 143759723) is 1-ethyl-4-methylsulfonylbenzene.
What is the SMILES notation for 1-ethyl-4-methylsulfonylbenzene?
The canonical SMILES for 1-ethyl-4-methylsulfonylbenzene is CCc1ccc(S(C)(=O)=O)cc1.CCc1ccc(S(C)(=O)=O)cc1.CCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-ethyl-4-methylsulfonylbenzene?
The InChIKey is SZTGOKJQBKIFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H12O2S/c3*1-3-8-4-6-9(7-5-8)12(2,10)11/h3*4-7H,3H2,1-2H3.
What are the key properties of 1-ethyl-4-methylsulfonylbenzene?
1-ethyl-4-methylsulfonylbenzene has a molecular weight of 552.78 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-methylsulfonylbenzene is sourced from PubChem (CID 143759723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).