1-[2-(2-ethylsulfonylpropan-2-ylsulfonyl)ethyl]-3-methylbenzene

C14H22O4S2 — CID 57118946

IUPAC1-[2-(2-ethylsulfonylpropan-2-ylsulfonyl)ethyl]-3-methylbenzene
SMILESCCS(=O)(=O)C(C)(C)S(=O)(=O)CCc1cccc(C)c1
InChIInChI=1S/C14H22O4S2/c1-5-19(15,16)14(3,4)20(17,18)10-9-13-8-6-7-12(2)11-13/h6-8,11H,5,9-10H2,1-4H3
InChIKeyLCIHRKRNEBRWCE-UHFFFAOYSA-N
MW318.46 g/mol
LogP2.12
Rot. Bonds6

About 1-[2-(2-ethylsulfonylpropan-2-ylsulfonyl)ethyl]-3-methylbenzene

1-[2-(2-ethylsulfonylpropan-2-ylsulfonyl)ethyl]-3-methylbenzene (PubChem CID 57118946) has the molecular formula C14H22O4S2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 1-[2-(2-ethylsulfonylpropan-2-ylsulfonyl)ethyl]-3-methylbenzene.

Molecular Properties

Compound Name1-[2-(2-ethylsulfonylpropan-2-ylsulfonyl)ethyl]-3-methylbenzene
PubChem CID57118946
Molecular FormulaC14H22O4S2
Molecular Weight318.46 g/mol
Exact Mass318.10
IUPAC Name1-[2-(2-ethylsulfonylpropan-2-ylsulfonyl)ethyl]-3-methylbenzene
SMILESCCS(=O)(=O)C(C)(C)S(=O)(=O)CCc1cccc(C)c1
InChIInChI=1S/C14H22O4S2/c1-5-19(15,16)14(3,4)20(17,18)10-9-13-8-6-7-12(2)11-13/h6-8,11H,5,9-10H2,1-4H3
InChIKeyLCIHRKRNEBRWCE-UHFFFAOYSA-N
XLogP2.12
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methylphenyl)ethanesulfonic acid
CID 87590537
N-[2-(3-methylphenyl)ethyl]-2-phenylethanesulfonamide
CID 110288627
1-(3,3-difluorobutyl)-3-methylbenzene
CID 169204430
1-methyl-3-[8-(3-methylphenyl)octyl]benzene
CID 22920080
2,2-dimethyl-4-(3-methylphenyl)butanoic acid
CID 69050886
2-(3-methylphenyl)ethanolate
CID 142208639
1-ethylsulfonyl-N-[2-(3-methylphenyl)ethyl]propan-2-amine
CID 113350740
2-(methylamino)-N-[2-(3-methylphenyl)ethyl]ethanesulfonamide
CID 55062668
ethane;1-methyl-3-pentylbenzene
CID 143267779
1-butyl-3-methylbenzene;ethane;propane
CID 142068173
2,2-dimethyl-3-(3-methylphenyl)propane-1-sulfonyl fluoride
CID 115045366
2-ethylsulfonyl-N-[(3-methylphenyl)methyl]ethanamine
CID 60902906

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-ethylsulfonylpropan-2-ylsulfonyl)ethyl]-3-methylbenzene?
The IUPAC name of 1-[2-(2-ethylsulfonylpropan-2-ylsulfonyl)ethyl]-3-methylbenzene (CID 57118946) is 1-[2-(2-ethylsulfonylpropan-2-ylsulfonyl)ethyl]-3-methylbenzene.
What is the SMILES notation for 1-[2-(2-ethylsulfonylpropan-2-ylsulfonyl)ethyl]-3-methylbenzene?
The canonical SMILES for 1-[2-(2-ethylsulfonylpropan-2-ylsulfonyl)ethyl]-3-methylbenzene is CCS(=O)(=O)C(C)(C)S(=O)(=O)CCc1cccc(C)c1.
What is the InChIKey of 1-[2-(2-ethylsulfonylpropan-2-ylsulfonyl)ethyl]-3-methylbenzene?
The InChIKey is LCIHRKRNEBRWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4S2/c1-5-19(15,16)14(3,4)20(17,18)10-9-13-8-6-7-12(2)11-13/h6-8,11H,5,9-10H2,1-4H3.
What are the key properties of 1-[2-(2-ethylsulfonylpropan-2-ylsulfonyl)ethyl]-3-methylbenzene?
1-[2-(2-ethylsulfonylpropan-2-ylsulfonyl)ethyl]-3-methylbenzene has a molecular weight of 318.46 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-ethylsulfonylpropan-2-ylsulfonyl)ethyl]-3-methylbenzene is sourced from PubChem (CID 57118946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).