2-(3-methylphenyl)sulfonyloxirane

C9H10O3S — CID 71659903

IUPAC2-(3-methylphenyl)sulfonyloxirane
SMILESCc1cccc(S(=O)(=O)C2CO2)c1
InChIInChI=1S/C9H10O3S/c1-7-3-2-4-8(5-7)13(10,11)9-6-12-9/h2-5,9H,6H2,1H3
InChIKeyNBXPBHUFSXUJGW-UHFFFAOYSA-N
MW198.24 g/mol
LogP1.13
Rot. Bonds2

About 2-(3-methylphenyl)sulfonyloxirane

2-(3-methylphenyl)sulfonyloxirane (PubChem CID 71659903) has the molecular formula C9H10O3S and a molecular weight of 198.24 g/mol. Its IUPAC name is 2-(3-methylphenyl)sulfonyloxirane.

Molecular Properties

Compound Name2-(3-methylphenyl)sulfonyloxirane
PubChem CID71659903
Molecular FormulaC9H10O3S
Molecular Weight198.24 g/mol
Exact Mass198.04
IUPAC Name2-(3-methylphenyl)sulfonyloxirane
SMILESCc1cccc(S(=O)(=O)C2CO2)c1
InChIInChI=1S/C9H10O3S/c1-7-3-2-4-8(5-7)13(10,11)9-6-12-9/h2-5,9H,6H2,1H3
InChIKeyNBXPBHUFSXUJGW-UHFFFAOYSA-N
XLogP1.13
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 ≤ 51.13
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-(3-methylphenyl)sulfonyloxirane?
The IUPAC name of 2-(3-methylphenyl)sulfonyloxirane (CID 71659903) is 2-(3-methylphenyl)sulfonyloxirane.
What is the SMILES notation for 2-(3-methylphenyl)sulfonyloxirane?
The canonical SMILES for 2-(3-methylphenyl)sulfonyloxirane is Cc1cccc(S(=O)(=O)C2CO2)c1.
What is the InChIKey of 2-(3-methylphenyl)sulfonyloxirane?
The InChIKey is NBXPBHUFSXUJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S/c1-7-3-2-4-8(5-7)13(10,11)9-6-12-9/h2-5,9H,6H2,1H3.
What are the key properties of 2-(3-methylphenyl)sulfonyloxirane?
2-(3-methylphenyl)sulfonyloxirane has a molecular weight of 198.24 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)sulfonyloxirane is sourced from PubChem (CID 71659903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).