2-(benzenesulfonyl)-2-benzyl-3-ethyl-3-phenyloxirane

C23H22O3S — CID 139704073

IUPAC2-(benzenesulfonyl)-2-benzyl-3-ethyl-3-phenyloxirane
SMILESCCC1(c2ccccc2)OC1(Cc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H22O3S/c1-2-22(20-14-8-4-9-15-20)23(26-22,18-19-12-6-3-7-13-19)27(24,25)21-16-10-5-11-17-21/h3-17H,2,18H2,1H3
InChIKeyLJZGUCBGNGBSAP-UHFFFAOYSA-N
MW378.49 g/mol
LogP4.74
Rot. Bonds6

About 2-(benzenesulfonyl)-2-benzyl-3-ethyl-3-phenyloxirane

2-(benzenesulfonyl)-2-benzyl-3-ethyl-3-phenyloxirane (PubChem CID 139704073) has the molecular formula C23H22O3S and a molecular weight of 378.49 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-2-benzyl-3-ethyl-3-phenyloxirane.

Molecular Properties

Compound Name2-(benzenesulfonyl)-2-benzyl-3-ethyl-3-phenyloxirane
PubChem CID139704073
Molecular FormulaC23H22O3S
Molecular Weight378.49 g/mol
Exact Mass378.13
IUPAC Name2-(benzenesulfonyl)-2-benzyl-3-ethyl-3-phenyloxirane
SMILESCCC1(c2ccccc2)OC1(Cc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H22O3S/c1-2-22(20-14-8-4-9-15-20)23(26-22,18-19-12-6-3-7-13-19)27(24,25)21-16-10-5-11-17-21/h3-17H,2,18H2,1H3
InChIKeyLJZGUCBGNGBSAP-UHFFFAOYSA-N
XLogP4.74
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-(benzenesulfonyl)-3-methyl-3-phenyl-2-propyloxirane
CID 139704080
(1-ethylcyclopropyl)sulfonylbenzene
CID 70894852
2-(benzenesulfonyl)-2-benzyl-3-phenyloxirane
CID 139704083
[(1R,2R)-2-(benzenesulfonyl)-1,2-dimethylcyclopropyl]sulfonylbenzene
CID 102329624
(1S,5R)-3-(benzenesulfonyl)-3-phenyl-6-oxabicyclo[3.1.0]hexane
CID 10870308
2-benzyl-2-(2-benzyloxiran-2-yl)oxirane
CID 174859791
(2S,6R)-1-(benzenesulfonyl)-7-phenyltricyclo[4.1.0.02,7]heptane
CID 23726952
1-benzyl-3-methyl-2,4-dioxabicyclo[1.1.0]butane
CID 141419517
1-(benzenesulfonyl)-3-methylbicyclo[1.1.1]pentane
CID 45097762
(4R)-4-[(Z)-2-(benzenesulfonyl)ethenyl]-2,2-diethyl-1,3-dioxolane
CID 11120018
1-benzyl-4-ethylsulfonyl-1-methylpiperazin-1-ium
CID 59362024
[(1S,2S)-2-(benzenesulfonyl)-2-methylcyclopropyl]-triphenylsilane
CID 11004939

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-2-benzyl-3-ethyl-3-phenyloxirane?
The IUPAC name of 2-(benzenesulfonyl)-2-benzyl-3-ethyl-3-phenyloxirane (CID 139704073) is 2-(benzenesulfonyl)-2-benzyl-3-ethyl-3-phenyloxirane.
What is the SMILES notation for 2-(benzenesulfonyl)-2-benzyl-3-ethyl-3-phenyloxirane?
The canonical SMILES for 2-(benzenesulfonyl)-2-benzyl-3-ethyl-3-phenyloxirane is CCC1(c2ccccc2)OC1(Cc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-2-benzyl-3-ethyl-3-phenyloxirane?
The InChIKey is LJZGUCBGNGBSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O3S/c1-2-22(20-14-8-4-9-15-20)23(26-22,18-19-12-6-3-7-13-19)27(24,25)21-16-10-5-11-17-21/h3-17H,2,18H2,1H3.
What are the key properties of 2-(benzenesulfonyl)-2-benzyl-3-ethyl-3-phenyloxirane?
2-(benzenesulfonyl)-2-benzyl-3-ethyl-3-phenyloxirane has a molecular weight of 378.49 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-2-benzyl-3-ethyl-3-phenyloxirane is sourced from PubChem (CID 139704073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).