2-(benzenesulfonyl)-3-(4-fluorophenyl)oxirane

C14H11FO3S — CID 73345888

IUPAC2-(benzenesulfonyl)-3-(4-fluorophenyl)oxirane
SMILESO=S(=O)(c1ccccc1)C1OC1c1ccc(F)cc1
InChIInChI=1S/C14H11FO3S/c15-11-8-6-10(7-9-11)13-14(18-13)19(16,17)12-4-2-1-3-5-12/h1-9,13-14H
InChIKeyXWZKYLLHUVUNGL-UHFFFAOYSA-N
MW278.30 g/mol
LogP2.70
Rot. Bonds3

About 2-(benzenesulfonyl)-3-(4-fluorophenyl)oxirane

2-(benzenesulfonyl)-3-(4-fluorophenyl)oxirane (PubChem CID 73345888) has the molecular formula C14H11FO3S and a molecular weight of 278.30 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3-(4-fluorophenyl)oxirane.

Molecular Properties

Compound Name2-(benzenesulfonyl)-3-(4-fluorophenyl)oxirane
PubChem CID73345888
Molecular FormulaC14H11FO3S
Molecular Weight278.30 g/mol
Exact Mass278.04
IUPAC Name2-(benzenesulfonyl)-3-(4-fluorophenyl)oxirane
SMILESO=S(=O)(c1ccccc1)C1OC1c1ccc(F)cc1
InChIInChI=1S/C14H11FO3S/c15-11-8-6-10(7-9-11)13-14(18-13)19(16,17)12-4-2-1-3-5-12/h1-9,13-14H
InChIKeyXWZKYLLHUVUNGL-UHFFFAOYSA-N
XLogP2.70
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.70
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-(benzenesulfonyl)-3-(4-fluorophenyl)oxirane?
The IUPAC name of 2-(benzenesulfonyl)-3-(4-fluorophenyl)oxirane (CID 73345888) is 2-(benzenesulfonyl)-3-(4-fluorophenyl)oxirane.
What is the SMILES notation for 2-(benzenesulfonyl)-3-(4-fluorophenyl)oxirane?
The canonical SMILES for 2-(benzenesulfonyl)-3-(4-fluorophenyl)oxirane is O=S(=O)(c1ccccc1)C1OC1c1ccc(F)cc1.
What is the InChIKey of 2-(benzenesulfonyl)-3-(4-fluorophenyl)oxirane?
The InChIKey is XWZKYLLHUVUNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FO3S/c15-11-8-6-10(7-9-11)13-14(18-13)19(16,17)12-4-2-1-3-5-12/h1-9,13-14H.
What are the key properties of 2-(benzenesulfonyl)-3-(4-fluorophenyl)oxirane?
2-(benzenesulfonyl)-3-(4-fluorophenyl)oxirane has a molecular weight of 278.30 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-3-(4-fluorophenyl)oxirane is sourced from PubChem (CID 73345888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).