2-(benzenesulfonylmethyl)oxirane

C9H10O3S — CID 11356071

IUPAC2-(benzenesulfonylmethyl)oxirane
SMILESO=S(=O)(CC1CO1)c1ccccc1
InChIInChI=1S/C9H10O3S/c10-13(11,7-8-6-12-8)9-4-2-1-3-5-9/h1-5,8H,6-7H2
InChIKeyYIHDITYSCQZFDX-UHFFFAOYSA-N
MW198.24 g/mol
LogP0.86
Rot. Bonds3

About 2-(benzenesulfonylmethyl)oxirane

2-(benzenesulfonylmethyl)oxirane (PubChem CID 11356071) has the molecular formula C9H10O3S and a molecular weight of 198.24 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)oxirane.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)oxirane
PubChem CID11356071
Molecular FormulaC9H10O3S
Molecular Weight198.24 g/mol
Exact Mass198.04
IUPAC Name2-(benzenesulfonylmethyl)oxirane
SMILESO=S(=O)(CC1CO1)c1ccccc1
InChIInChI=1S/C9H10O3S/c10-13(11,7-8-6-12-8)9-4-2-1-3-5-9/h1-5,8H,6-7H2
InChIKeyYIHDITYSCQZFDX-UHFFFAOYSA-N
XLogP0.86
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 50.86
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-(benzenesulfonylmethyl)oxirane?
The IUPAC name of 2-(benzenesulfonylmethyl)oxirane (CID 11356071) is 2-(benzenesulfonylmethyl)oxirane.
What is the SMILES notation for 2-(benzenesulfonylmethyl)oxirane?
The canonical SMILES for 2-(benzenesulfonylmethyl)oxirane is O=S(=O)(CC1CO1)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonylmethyl)oxirane?
The InChIKey is YIHDITYSCQZFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S/c10-13(11,7-8-6-12-8)9-4-2-1-3-5-9/h1-5,8H,6-7H2.
What are the key properties of 2-(benzenesulfonylmethyl)oxirane?
2-(benzenesulfonylmethyl)oxirane has a molecular weight of 198.24 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)oxirane is sourced from PubChem (CID 11356071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).