2-[(4-methylphenyl)sulfonylmethyl]oxirane

C10H12O3S — CID 14200076

IUPAC2-[(4-methylphenyl)sulfonylmethyl]oxirane
SMILESCc1ccc(S(=O)(=O)CC2CO2)cc1
InChIInChI=1S/C10H12O3S/c1-8-2-4-10(5-3-8)14(11,12)7-9-6-13-9/h2-5,9H,6-7H2,1H3
InChIKeyMGIOQFMNHZDMOD-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.17
Rot. Bonds3

About 2-[(4-methylphenyl)sulfonylmethyl]oxirane

2-[(4-methylphenyl)sulfonylmethyl]oxirane (PubChem CID 14200076) has the molecular formula C10H12O3S and a molecular weight of 212.27 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfonylmethyl]oxirane.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfonylmethyl]oxirane
PubChem CID14200076
Molecular FormulaC10H12O3S
Molecular Weight212.27 g/mol
Exact Mass212.05
IUPAC Name2-[(4-methylphenyl)sulfonylmethyl]oxirane
SMILESCc1ccc(S(=O)(=O)CC2CO2)cc1
InChIInChI=1S/C10H12O3S/c1-8-2-4-10(5-3-8)14(11,12)7-9-6-13-9/h2-5,9H,6-7H2,1H3
InChIKeyMGIOQFMNHZDMOD-UHFFFAOYSA-N
XLogP1.17
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.17
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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfonylmethyl]oxirane?
The IUPAC name of 2-[(4-methylphenyl)sulfonylmethyl]oxirane (CID 14200076) is 2-[(4-methylphenyl)sulfonylmethyl]oxirane.
What is the SMILES notation for 2-[(4-methylphenyl)sulfonylmethyl]oxirane?
The canonical SMILES for 2-[(4-methylphenyl)sulfonylmethyl]oxirane is Cc1ccc(S(=O)(=O)CC2CO2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)sulfonylmethyl]oxirane?
The InChIKey is MGIOQFMNHZDMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S/c1-8-2-4-10(5-3-8)14(11,12)7-9-6-13-9/h2-5,9H,6-7H2,1H3.
What are the key properties of 2-[(4-methylphenyl)sulfonylmethyl]oxirane?
2-[(4-methylphenyl)sulfonylmethyl]oxirane has a molecular weight of 212.27 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfonylmethyl]oxirane is sourced from PubChem (CID 14200076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).