2-[[4-(benzenesulfonyl)phenyl]methyl]-2,3-dimethyloxirane

C17H18O3S — CID 19431357

IUPAC2-[[4-(benzenesulfonyl)phenyl]methyl]-2,3-dimethyloxirane
SMILESCC1OC1(C)Cc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C17H18O3S/c1-13-17(2,20-13)12-14-8-10-16(11-9-14)21(18,19)15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3
InChIKeyDFVAZCCCSWZBPB-UHFFFAOYSA-N
MW302.39 g/mol
LogP3.24
Rot. Bonds4

About 2-[[4-(benzenesulfonyl)phenyl]methyl]-2,3-dimethyloxirane

2-[[4-(benzenesulfonyl)phenyl]methyl]-2,3-dimethyloxirane (PubChem CID 19431357) has the molecular formula C17H18O3S and a molecular weight of 302.39 g/mol. Its IUPAC name is 2-[[4-(benzenesulfonyl)phenyl]methyl]-2,3-dimethyloxirane.

Molecular Properties

Compound Name2-[[4-(benzenesulfonyl)phenyl]methyl]-2,3-dimethyloxirane
PubChem CID19431357
Molecular FormulaC17H18O3S
Molecular Weight302.39 g/mol
Exact Mass302.10
IUPAC Name2-[[4-(benzenesulfonyl)phenyl]methyl]-2,3-dimethyloxirane
SMILESCC1OC1(C)Cc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C17H18O3S/c1-13-17(2,20-13)12-14-8-10-16(11-9-14)21(18,19)15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3
InChIKeyDFVAZCCCSWZBPB-UHFFFAOYSA-N
XLogP3.24
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[[4-(benzenesulfonyl)phenyl]methyl]-2,3-dimethyloxirane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(benzenesulfonyl)phenyl]methyl]-2,3-dimethyloxirane?
The IUPAC name of 2-[[4-(benzenesulfonyl)phenyl]methyl]-2,3-dimethyloxirane (CID 19431357) is 2-[[4-(benzenesulfonyl)phenyl]methyl]-2,3-dimethyloxirane.
What is the SMILES notation for 2-[[4-(benzenesulfonyl)phenyl]methyl]-2,3-dimethyloxirane?
The canonical SMILES for 2-[[4-(benzenesulfonyl)phenyl]methyl]-2,3-dimethyloxirane is CC1OC1(C)Cc1ccc(S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[[4-(benzenesulfonyl)phenyl]methyl]-2,3-dimethyloxirane?
The InChIKey is DFVAZCCCSWZBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3S/c1-13-17(2,20-13)12-14-8-10-16(11-9-14)21(18,19)15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3.
What are the key properties of 2-[[4-(benzenesulfonyl)phenyl]methyl]-2,3-dimethyloxirane?
2-[[4-(benzenesulfonyl)phenyl]methyl]-2,3-dimethyloxirane has a molecular weight of 302.39 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(benzenesulfonyl)phenyl]methyl]-2,3-dimethyloxirane is sourced from PubChem (CID 19431357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).