2-[4-(benzenesulfonyl)phenyl]-3-methyloxirane

C15H14O3S — CID 22677241

IUPAC2-[4-(benzenesulfonyl)phenyl]-3-methyloxirane
SMILESCC1OC1c1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C15H14O3S/c1-11-15(18-11)12-7-9-14(10-8-12)19(16,17)13-5-3-2-4-6-13/h2-11,15H,1H3
InChIKeyBASWESYIQQRMCF-UHFFFAOYSA-N
MW274.34 g/mol
LogP2.98
Rot. Bonds3

About 2-[4-(benzenesulfonyl)phenyl]-3-methyloxirane

2-[4-(benzenesulfonyl)phenyl]-3-methyloxirane (PubChem CID 22677241) has the molecular formula C15H14O3S and a molecular weight of 274.34 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyl)phenyl]-3-methyloxirane.

Molecular Properties

Compound Name2-[4-(benzenesulfonyl)phenyl]-3-methyloxirane
PubChem CID22677241
Molecular FormulaC15H14O3S
Molecular Weight274.34 g/mol
Exact Mass274.07
IUPAC Name2-[4-(benzenesulfonyl)phenyl]-3-methyloxirane
SMILESCC1OC1c1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C15H14O3S/c1-11-15(18-11)12-7-9-14(10-8-12)19(16,17)13-5-3-2-4-6-13/h2-11,15H,1H3
InChIKeyBASWESYIQQRMCF-UHFFFAOYSA-N
XLogP2.98
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 52.98
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-(benzenesulfonyl)phenyl]-3-methyloxirane?
The IUPAC name of 2-[4-(benzenesulfonyl)phenyl]-3-methyloxirane (CID 22677241) is 2-[4-(benzenesulfonyl)phenyl]-3-methyloxirane.
What is the SMILES notation for 2-[4-(benzenesulfonyl)phenyl]-3-methyloxirane?
The canonical SMILES for 2-[4-(benzenesulfonyl)phenyl]-3-methyloxirane is CC1OC1c1ccc(S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[4-(benzenesulfonyl)phenyl]-3-methyloxirane?
The InChIKey is BASWESYIQQRMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O3S/c1-11-15(18-11)12-7-9-14(10-8-12)19(16,17)13-5-3-2-4-6-13/h2-11,15H,1H3.
What are the key properties of 2-[4-(benzenesulfonyl)phenyl]-3-methyloxirane?
2-[4-(benzenesulfonyl)phenyl]-3-methyloxirane has a molecular weight of 274.34 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenesulfonyl)phenyl]-3-methyloxirane is sourced from PubChem (CID 22677241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).