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

C21H18O3S — CID 139704083

IUPAC2-(benzenesulfonyl)-2-benzyl-3-phenyloxirane
SMILESO=S(=O)(c1ccccc1)C1(Cc2ccccc2)OC1c1ccccc1
InChIInChI=1S/C21H18O3S/c22-25(23,19-14-8-3-9-15-19)21(16-17-10-4-1-5-11-17)20(24-21)18-12-6-2-7-13-18/h1-15,20H,16H2
InChIKeyGIEKCUCBZADVJL-UHFFFAOYSA-N
MW350.44 g/mol
LogP4.17
Rot. Bonds5

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

2-(benzenesulfonyl)-2-benzyl-3-phenyloxirane (PubChem CID 139704083) has the molecular formula C21H18O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-2-benzyl-3-phenyloxirane.

Molecular Properties

Compound Name2-(benzenesulfonyl)-2-benzyl-3-phenyloxirane
PubChem CID139704083
Molecular FormulaC21H18O3S
Molecular Weight350.44 g/mol
Exact Mass350.10
IUPAC Name2-(benzenesulfonyl)-2-benzyl-3-phenyloxirane
SMILESO=S(=O)(c1ccccc1)C1(Cc2ccccc2)OC1c1ccccc1
InChIInChI=1S/C21H18O3S/c22-25(23,19-14-8-3-9-15-19)21(16-17-10-4-1-5-11-17)20(24-21)18-12-6-2-7-13-18/h1-15,20H,16H2
InChIKeyGIEKCUCBZADVJL-UHFFFAOYSA-N
XLogP4.17
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 54.17
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

(2R,3S)-2-benzyl-2,3-diphenyloxirane
CID 15499229
2-(benzenesulfonyl)-2-benzyl-3-ethyl-3-phenyloxirane
CID 139704073
3-(benzenesulfonyl)-2,2-diethyloxirane
CID 14532903
(2R,3R)-2-ethyl-2,3-diphenyloxirane
CID 45095524
(3R)-2-(benzenesulfonyl)-3-phenyloxaziridine
CID 10923301
[(2R,3R,4S,5R)-5-benzyl-5-(hydroxymethyl)-4-methyl-2-phenyloxolan-3-yl]methanol
CID 71734462
methyl (4R,5S)-4-benzyl-2,5-diphenyl-5H-1,3-oxazole-4-carboxylate
CID 10761738
1-(benzenesulfonyl)bicyclo[2.1.0]pentane
CID 15737679
3-benzyl-3-methyloxiran-2-amine
CID 130712281
[(2S)-2-methyl-3-phenyloxiran-2-yl]methanol
CID 146013976
1-(benzenesulfonyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane
CID 154236763
(3S,5S)-3-(benzenesulfonyl)-5-phenylpyrrolidine-3-carboxylic acid
CID 177493431

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-2-benzyl-3-phenyloxirane?
The IUPAC name of 2-(benzenesulfonyl)-2-benzyl-3-phenyloxirane (CID 139704083) is 2-(benzenesulfonyl)-2-benzyl-3-phenyloxirane.
What is the SMILES notation for 2-(benzenesulfonyl)-2-benzyl-3-phenyloxirane?
The canonical SMILES for 2-(benzenesulfonyl)-2-benzyl-3-phenyloxirane is O=S(=O)(c1ccccc1)C1(Cc2ccccc2)OC1c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-2-benzyl-3-phenyloxirane?
The InChIKey is GIEKCUCBZADVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O3S/c22-25(23,19-14-8-3-9-15-19)21(16-17-10-4-1-5-11-17)20(24-21)18-12-6-2-7-13-18/h1-15,20H,16H2.
What are the key properties of 2-(benzenesulfonyl)-2-benzyl-3-phenyloxirane?
2-(benzenesulfonyl)-2-benzyl-3-phenyloxirane has a molecular weight of 350.44 g/mol, XLogP of 4.17, 5 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-phenyloxirane is sourced from PubChem (CID 139704083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).