2-(4-methylsulfonylphenyl)oxirane

C9H10O3S — CID 16792009

IUPAC2-(4-methylsulfonylphenyl)oxirane
SMILESCS(=O)(=O)c1ccc(C2CO2)cc1
InChIInChI=1S/C9H10O3S/c1-13(10,11)8-4-2-7(3-5-8)9-6-12-9/h2-5,9H,6H2,1H3
InChIKeyMGRQDNBYYRNGDK-UHFFFAOYSA-N
MW198.24 g/mol
LogP1.16
Rot. Bonds2

About 2-(4-methylsulfonylphenyl)oxirane

2-(4-methylsulfonylphenyl)oxirane (PubChem CID 16792009) has the molecular formula C9H10O3S and a molecular weight of 198.24 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)oxirane.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)oxirane
PubChem CID16792009
Molecular FormulaC9H10O3S
Molecular Weight198.24 g/mol
Exact Mass198.04
IUPAC Name2-(4-methylsulfonylphenyl)oxirane
SMILESCS(=O)(=O)c1ccc(C2CO2)cc1
InChIInChI=1S/C9H10O3S/c1-13(10,11)8-4-2-7(3-5-8)9-6-12-9/h2-5,9H,6H2,1H3
InChIKeyMGRQDNBYYRNGDK-UHFFFAOYSA-N
XLogP1.16
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 51.16
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)oxirane?
The IUPAC name of 2-(4-methylsulfonylphenyl)oxirane (CID 16792009) is 2-(4-methylsulfonylphenyl)oxirane.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)oxirane?
The canonical SMILES for 2-(4-methylsulfonylphenyl)oxirane is CS(=O)(=O)c1ccc(C2CO2)cc1.
What is the InChIKey of 2-(4-methylsulfonylphenyl)oxirane?
The InChIKey is MGRQDNBYYRNGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S/c1-13(10,11)8-4-2-7(3-5-8)9-6-12-9/h2-5,9H,6H2,1H3.
What are the key properties of 2-(4-methylsulfonylphenyl)oxirane?
2-(4-methylsulfonylphenyl)oxirane has a molecular weight of 198.24 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenyl)oxirane is sourced from PubChem (CID 16792009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).