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

C17H15FO3S — CID 11099185

IUPAC2-(benzenesulfonyl)-2-cyclopropyl-3-(2-fluorophenyl)oxirane
SMILESO=S(=O)(c1ccccc1)C1(C2CC2)OC1c1ccccc1F
InChIInChI=1S/C17H15FO3S/c18-15-9-5-4-8-14(15)16-17(21-16,12-10-11-12)22(19,20)13-6-2-1-3-7-13/h1-9,12,16H,10-11H2
InChIKeyCHAXRDWQGMRTIK-UHFFFAOYSA-N
MW318.37 g/mol
LogP3.48
Rot. Bonds4

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

2-(benzenesulfonyl)-2-cyclopropyl-3-(2-fluorophenyl)oxirane (PubChem CID 11099185) has the molecular formula C17H15FO3S and a molecular weight of 318.37 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-2-cyclopropyl-3-(2-fluorophenyl)oxirane.

Molecular Properties

Compound Name2-(benzenesulfonyl)-2-cyclopropyl-3-(2-fluorophenyl)oxirane
PubChem CID11099185
Molecular FormulaC17H15FO3S
Molecular Weight318.37 g/mol
Exact Mass318.07
IUPAC Name2-(benzenesulfonyl)-2-cyclopropyl-3-(2-fluorophenyl)oxirane
SMILESO=S(=O)(c1ccccc1)C1(C2CC2)OC1c1ccccc1F
InChIInChI=1S/C17H15FO3S/c18-15-9-5-4-8-14(15)16-17(21-16,12-10-11-12)22(19,20)13-6-2-1-3-7-13/h1-9,12,16H,10-11H2
InChIKeyCHAXRDWQGMRTIK-UHFFFAOYSA-N
XLogP3.48
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.48
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)-2-cyclopropyl-3-(2-fluorophenyl)oxirane?
The IUPAC name of 2-(benzenesulfonyl)-2-cyclopropyl-3-(2-fluorophenyl)oxirane (CID 11099185) is 2-(benzenesulfonyl)-2-cyclopropyl-3-(2-fluorophenyl)oxirane.
What is the SMILES notation for 2-(benzenesulfonyl)-2-cyclopropyl-3-(2-fluorophenyl)oxirane?
The canonical SMILES for 2-(benzenesulfonyl)-2-cyclopropyl-3-(2-fluorophenyl)oxirane is O=S(=O)(c1ccccc1)C1(C2CC2)OC1c1ccccc1F.
What is the InChIKey of 2-(benzenesulfonyl)-2-cyclopropyl-3-(2-fluorophenyl)oxirane?
The InChIKey is CHAXRDWQGMRTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FO3S/c18-15-9-5-4-8-14(15)16-17(21-16,12-10-11-12)22(19,20)13-6-2-1-3-7-13/h1-9,12,16H,10-11H2.
What are the key properties of 2-(benzenesulfonyl)-2-cyclopropyl-3-(2-fluorophenyl)oxirane?
2-(benzenesulfonyl)-2-cyclopropyl-3-(2-fluorophenyl)oxirane has a molecular weight of 318.37 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-2-cyclopropyl-3-(2-fluorophenyl)oxirane is sourced from PubChem (CID 11099185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).