1-ethyl-2-[(2-ethylphenyl)sulfonylmethylsulfonyl]benzene

C17H20O4S2 — CID 87641988

IUPAC1-ethyl-2-[(2-ethylphenyl)sulfonylmethylsulfonyl]benzene
SMILESCCc1ccccc1S(=O)(=O)CS(=O)(=O)c1ccccc1CC
InChIInChI=1S/C17H20O4S2/c1-3-14-9-5-7-11-16(14)22(18,19)13-23(20,21)17-12-8-6-10-15(17)4-2/h5-12H,3-4,13H2,1-2H3
InChIKeyYKRHNBVOPORYLN-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.02
Rot. Bonds6

About 1-ethyl-2-[(2-ethylphenyl)sulfonylmethylsulfonyl]benzene

1-ethyl-2-[(2-ethylphenyl)sulfonylmethylsulfonyl]benzene (PubChem CID 87641988) has the molecular formula C17H20O4S2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-ethyl-2-[(2-ethylphenyl)sulfonylmethylsulfonyl]benzene.

Molecular Properties

Compound Name1-ethyl-2-[(2-ethylphenyl)sulfonylmethylsulfonyl]benzene
PubChem CID87641988
Molecular FormulaC17H20O4S2
Molecular Weight352.48 g/mol
Exact Mass352.08
IUPAC Name1-ethyl-2-[(2-ethylphenyl)sulfonylmethylsulfonyl]benzene
SMILESCCc1ccccc1S(=O)(=O)CS(=O)(=O)c1ccccc1CC
InChIInChI=1S/C17H20O4S2/c1-3-14-9-5-7-11-16(14)22(18,19)13-23(20,21)17-12-8-6-10-15(17)4-2/h5-12H,3-4,13H2,1-2H3
InChIKeyYKRHNBVOPORYLN-UHFFFAOYSA-N
XLogP3.02
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 82368760
1-ethyl-2-(2-methylbutan-2-ylsulfonyl)benzene
CID 15026750
(2-propylsulfonylphenyl)methanamine;hydrochloride
CID 68816477
1,2-diethylbenzene;hydrobromide
CID 174973685
butan-2-yl 2-ethylbenzenesulfonate
CID 139720074
1-N,2-N-bis(2-ethylphenyl)benzene-1,2-disulfonamide
CID 25048038
1-(2-ethylsulfonylphenyl)-N-methylpropan-2-amine
CID 63199723
1-(2-propylsulfonylphenyl)butan-2-one
CID 63199177
N-(2-amino-2-methylpropyl)-2-ethylbenzenesulfonamide;hydrochloride
CID 120711490
1,2-diethyl-3-methylsulfonylbenzene
CID 19834656
N-ethyl-1-(2-ethylsulfonylphenyl)propan-2-amine
CID 63200608
2-ethyl-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 120716001

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-ethylphenyl)sulfonylmethylsulfonyl]benzene?
The IUPAC name of 1-ethyl-2-[(2-ethylphenyl)sulfonylmethylsulfonyl]benzene (CID 87641988) is 1-ethyl-2-[(2-ethylphenyl)sulfonylmethylsulfonyl]benzene.
What is the SMILES notation for 1-ethyl-2-[(2-ethylphenyl)sulfonylmethylsulfonyl]benzene?
The canonical SMILES for 1-ethyl-2-[(2-ethylphenyl)sulfonylmethylsulfonyl]benzene is CCc1ccccc1S(=O)(=O)CS(=O)(=O)c1ccccc1CC.
What is the InChIKey of 1-ethyl-2-[(2-ethylphenyl)sulfonylmethylsulfonyl]benzene?
The InChIKey is YKRHNBVOPORYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4S2/c1-3-14-9-5-7-11-16(14)22(18,19)13-23(20,21)17-12-8-6-10-15(17)4-2/h5-12H,3-4,13H2,1-2H3.
What are the key properties of 1-ethyl-2-[(2-ethylphenyl)sulfonylmethylsulfonyl]benzene?
1-ethyl-2-[(2-ethylphenyl)sulfonylmethylsulfonyl]benzene has a molecular weight of 352.48 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-ethylphenyl)sulfonylmethylsulfonyl]benzene is sourced from PubChem (CID 87641988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).