2-[1-[4-(benzenesulfonyl)phenyl]propan-2-yl]oxirane

C17H18O3S — CID 19431356

IUPAC2-[1-[4-(benzenesulfonyl)phenyl]propan-2-yl]oxirane
SMILESCC(Cc1ccc(S(=O)(=O)c2ccccc2)cc1)C1CO1
InChIInChI=1S/C17H18O3S/c1-13(17-12-20-17)11-14-7-9-16(10-8-14)21(18,19)15-5-3-2-4-6-15/h2-10,13,17H,11-12H2,1H3
InChIKeyXXWDFOSQILLLKU-UHFFFAOYSA-N
MW302.39 g/mol
LogP3.10
Rot. Bonds5

About 2-[1-[4-(benzenesulfonyl)phenyl]propan-2-yl]oxirane

2-[1-[4-(benzenesulfonyl)phenyl]propan-2-yl]oxirane (PubChem CID 19431356) has the molecular formula C17H18O3S and a molecular weight of 302.39 g/mol. Its IUPAC name is 2-[1-[4-(benzenesulfonyl)phenyl]propan-2-yl]oxirane.

Molecular Properties

Compound Name2-[1-[4-(benzenesulfonyl)phenyl]propan-2-yl]oxirane
PubChem CID19431356
Molecular FormulaC17H18O3S
Molecular Weight302.39 g/mol
Exact Mass302.10
IUPAC Name2-[1-[4-(benzenesulfonyl)phenyl]propan-2-yl]oxirane
SMILESCC(Cc1ccc(S(=O)(=O)c2ccccc2)cc1)C1CO1
InChIInChI=1S/C17H18O3S/c1-13(17-12-20-17)11-14-7-9-16(10-8-14)21(18,19)15-5-3-2-4-6-15/h2-10,13,17H,11-12H2,1H3
InChIKeyXXWDFOSQILLLKU-UHFFFAOYSA-N
XLogP3.10
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 53.10
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-[1-[4-(benzenesulfonyl)phenyl]propan-2-yl]oxirane?
The IUPAC name of 2-[1-[4-(benzenesulfonyl)phenyl]propan-2-yl]oxirane (CID 19431356) is 2-[1-[4-(benzenesulfonyl)phenyl]propan-2-yl]oxirane.
What is the SMILES notation for 2-[1-[4-(benzenesulfonyl)phenyl]propan-2-yl]oxirane?
The canonical SMILES for 2-[1-[4-(benzenesulfonyl)phenyl]propan-2-yl]oxirane is CC(Cc1ccc(S(=O)(=O)c2ccccc2)cc1)C1CO1.
What is the InChIKey of 2-[1-[4-(benzenesulfonyl)phenyl]propan-2-yl]oxirane?
The InChIKey is XXWDFOSQILLLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3S/c1-13(17-12-20-17)11-14-7-9-16(10-8-14)21(18,19)15-5-3-2-4-6-15/h2-10,13,17H,11-12H2,1H3.
What are the key properties of 2-[1-[4-(benzenesulfonyl)phenyl]propan-2-yl]oxirane?
2-[1-[4-(benzenesulfonyl)phenyl]propan-2-yl]oxirane has a molecular weight of 302.39 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(benzenesulfonyl)phenyl]propan-2-yl]oxirane is sourced from PubChem (CID 19431356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).