2-[2-methyl-3-(oxiran-2-yl)-2-[4-(oxiran-2-yl)phenyl]sulfonylpropyl]oxirane

C16H20O5S — CID 167259786

IUPAC2-[2-methyl-3-(oxiran-2-yl)-2-[4-(oxiran-2-yl)phenyl]sulfonylpropyl]oxirane
SMILESCC(CC1CO1)(CC1CO1)S(=O)(=O)c1ccc(C2CO2)cc1
InChIInChI=1S/C16H20O5S/c1-16(6-12-8-19-12,7-13-9-20-13)22(17,18)14-4-2-11(3-5-14)15-10-21-15/h2-5,12-13,15H,6-10H2,1H3
InChIKeyARFSJXQSIUPIBB-UHFFFAOYSA-N
MW324.40 g/mol
LogP1.87
Rot. Bonds7

About 2-[2-methyl-3-(oxiran-2-yl)-2-[4-(oxiran-2-yl)phenyl]sulfonylpropyl]oxirane

2-[2-methyl-3-(oxiran-2-yl)-2-[4-(oxiran-2-yl)phenyl]sulfonylpropyl]oxirane (PubChem CID 167259786) has the molecular formula C16H20O5S and a molecular weight of 324.40 g/mol. Its IUPAC name is 2-[2-methyl-3-(oxiran-2-yl)-2-[4-(oxiran-2-yl)phenyl]sulfonylpropyl]oxirane.

Molecular Properties

Compound Name2-[2-methyl-3-(oxiran-2-yl)-2-[4-(oxiran-2-yl)phenyl]sulfonylpropyl]oxirane
PubChem CID167259786
Molecular FormulaC16H20O5S
Molecular Weight324.40 g/mol
Exact Mass324.10
IUPAC Name2-[2-methyl-3-(oxiran-2-yl)-2-[4-(oxiran-2-yl)phenyl]sulfonylpropyl]oxirane
SMILESCC(CC1CO1)(CC1CO1)S(=O)(=O)c1ccc(C2CO2)cc1
InChIInChI=1S/C16H20O5S/c1-16(6-12-8-19-12,7-13-9-20-13)22(17,18)14-4-2-11(3-5-14)15-10-21-15/h2-5,12-13,15H,6-10H2,1H3
InChIKeyARFSJXQSIUPIBB-UHFFFAOYSA-N
XLogP1.87
TPSA71.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.87
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-3-(oxiran-2-yl)-2-[4-(oxiran-2-yl)phenyl]sulfonylpropyl]oxirane?
The IUPAC name of 2-[2-methyl-3-(oxiran-2-yl)-2-[4-(oxiran-2-yl)phenyl]sulfonylpropyl]oxirane (CID 167259786) is 2-[2-methyl-3-(oxiran-2-yl)-2-[4-(oxiran-2-yl)phenyl]sulfonylpropyl]oxirane.
What is the SMILES notation for 2-[2-methyl-3-(oxiran-2-yl)-2-[4-(oxiran-2-yl)phenyl]sulfonylpropyl]oxirane?
The canonical SMILES for 2-[2-methyl-3-(oxiran-2-yl)-2-[4-(oxiran-2-yl)phenyl]sulfonylpropyl]oxirane is CC(CC1CO1)(CC1CO1)S(=O)(=O)c1ccc(C2CO2)cc1.
What is the InChIKey of 2-[2-methyl-3-(oxiran-2-yl)-2-[4-(oxiran-2-yl)phenyl]sulfonylpropyl]oxirane?
The InChIKey is ARFSJXQSIUPIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5S/c1-16(6-12-8-19-12,7-13-9-20-13)22(17,18)14-4-2-11(3-5-14)15-10-21-15/h2-5,12-13,15H,6-10H2,1H3.
What are the key properties of 2-[2-methyl-3-(oxiran-2-yl)-2-[4-(oxiran-2-yl)phenyl]sulfonylpropyl]oxirane?
2-[2-methyl-3-(oxiran-2-yl)-2-[4-(oxiran-2-yl)phenyl]sulfonylpropyl]oxirane has a molecular weight of 324.40 g/mol, XLogP of 1.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-3-(oxiran-2-yl)-2-[4-(oxiran-2-yl)phenyl]sulfonylpropyl]oxirane is sourced from PubChem (CID 167259786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).