2-[2-(4-methylsulfonylphenyl)-3-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)propyl]oxirane

C17H22O5S — CID 11325227

IUPAC2-[2-(4-methylsulfonylphenyl)-3-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)propyl]oxirane
SMILESCS(=O)(=O)c1ccc(C(CC2CO2)(CC2CO2)CC2CO2)cc1
InChIInChI=1S/C17H22O5S/c1-23(18,19)16-4-2-12(3-5-16)17(6-13-9-20-13,7-14-10-21-14)8-15-11-22-15/h2-5,13-15H,6-11H2,1H3
InChIKeySZCCZKXWKWWYJZ-UHFFFAOYSA-N
MW338.43 g/mol
LogP1.69
Rot. Bonds8

About 2-[2-(4-methylsulfonylphenyl)-3-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)propyl]oxirane

2-[2-(4-methylsulfonylphenyl)-3-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)propyl]oxirane (PubChem CID 11325227) has the molecular formula C17H22O5S and a molecular weight of 338.43 g/mol. Its IUPAC name is 2-[2-(4-methylsulfonylphenyl)-3-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)propyl]oxirane.

Molecular Properties

Compound Name2-[2-(4-methylsulfonylphenyl)-3-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)propyl]oxirane
PubChem CID11325227
Molecular FormulaC17H22O5S
Molecular Weight338.43 g/mol
Exact Mass338.12
IUPAC Name2-[2-(4-methylsulfonylphenyl)-3-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)propyl]oxirane
SMILESCS(=O)(=O)c1ccc(C(CC2CO2)(CC2CO2)CC2CO2)cc1
InChIInChI=1S/C17H22O5S/c1-23(18,19)16-4-2-12(3-5-16)17(6-13-9-20-13,7-14-10-21-14)8-15-11-22-15/h2-5,13-15H,6-11H2,1H3
InChIKeySZCCZKXWKWWYJZ-UHFFFAOYSA-N
XLogP1.69
TPSA71.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(E)-9-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-7-methyl-5-(4-methylphenyl)sulfonylnon-6-en-2-ynyl]-trimethylsilane
CID 134835502
1-[4-(Methylsulfonyl)phenyl]-6-oxaspiro[2.5]octane
CID 146106285
(2R)-2-[(1S)-3,3-dimethyl-1-(4-methylphenyl)sulfonylbutyl]oxane
CID 168330118
2-[1-[4-(Benzenesulfonyl)phenyl]propan-2-yl]oxirane
CID 19431356
(6-Methoxy-6-methyloctan-2-yl) 4-methylbenzenesulfonate
CID 21485253
1-[4-Hydroxy-4-(4-methylphenyl)sulfonylbutyl]-3,3-dimethylcyclopropane-1,2-diol
CID 53825007
[5-(Oxiran-2-yl)-4-(oxiran-2-ylmethyl)pentyl] 4-methylbenzenesulfonate
CID 57071492
Azane;[5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pentyl] 4-methylbenzenesulfonate
CID 87601349
[(2R,3R)-3-methyl-3-[[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]methyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 89105631
(2S,3R)-2-heptyl-3-[(4-methylphenyl)sulfonylmethyl]oxirane
CID 141278397
2-[(4-Methanesulfonylphenyl)methyl]oxirane
CID 145438871
2-[2-Methyl-3-(oxiran-2-yl)-2-[4-(oxiran-2-yl)phenyl]sulfonylpropyl]oxirane
CID 167259786

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylsulfonylphenyl)-3-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)propyl]oxirane?
The IUPAC name of 2-[2-(4-methylsulfonylphenyl)-3-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)propyl]oxirane (CID 11325227) is 2-[2-(4-methylsulfonylphenyl)-3-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)propyl]oxirane.
What is the SMILES notation for 2-[2-(4-methylsulfonylphenyl)-3-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)propyl]oxirane?
The canonical SMILES for 2-[2-(4-methylsulfonylphenyl)-3-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)propyl]oxirane is CS(=O)(=O)c1ccc(C(CC2CO2)(CC2CO2)CC2CO2)cc1.
What is the InChIKey of 2-[2-(4-methylsulfonylphenyl)-3-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)propyl]oxirane?
The InChIKey is SZCCZKXWKWWYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5S/c1-23(18,19)16-4-2-12(3-5-16)17(6-13-9-20-13,7-14-10-21-14)8-15-11-22-15/h2-5,13-15H,6-11H2,1H3.
What are the key properties of 2-[2-(4-methylsulfonylphenyl)-3-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)propyl]oxirane?
2-[2-(4-methylsulfonylphenyl)-3-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)propyl]oxirane has a molecular weight of 338.43 g/mol, XLogP of 1.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylsulfonylphenyl)-3-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)propyl]oxirane is sourced from PubChem (CID 11325227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).