3-(4-methylphenyl)sulfonyl-6-oxa-3-azabicyclo[3.1.0]hexane

C11H13NO3S — CID 18459848

IUPAC3-(4-methylphenyl)sulfonyl-6-oxa-3-azabicyclo[3.1.0]hexane
SMILESCc1ccc(S(=O)(=O)N2CC3OC3C2)cc1
InChIInChI=1S/C11H13NO3S/c1-8-2-4-9(5-3-8)16(13,14)12-6-10-11(7-12)15-10/h2-5,10-11H,6-7H2,1H3
InChIKeySCYGCDFRJNHFNV-UHFFFAOYSA-N
MW239.30 g/mol
LogP0.77
Rot. Bonds2

About 3-(4-methylphenyl)sulfonyl-6-oxa-3-azabicyclo[3.1.0]hexane

3-(4-methylphenyl)sulfonyl-6-oxa-3-azabicyclo[3.1.0]hexane (PubChem CID 18459848) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonyl-6-oxa-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonyl-6-oxa-3-azabicyclo[3.1.0]hexane
PubChem CID18459848
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name3-(4-methylphenyl)sulfonyl-6-oxa-3-azabicyclo[3.1.0]hexane
SMILESCc1ccc(S(=O)(=O)N2CC3OC3C2)cc1
InChIInChI=1S/C11H13NO3S/c1-8-2-4-9(5-3-8)16(13,14)12-6-10-11(7-12)15-10/h2-5,10-11H,6-7H2,1H3
InChIKeySCYGCDFRJNHFNV-UHFFFAOYSA-N
XLogP0.77
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.77
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 3-(4-methylphenyl)sulfonyl-6-oxa-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 3-(4-methylphenyl)sulfonyl-6-oxa-3-azabicyclo[3.1.0]hexane (CID 18459848) is 3-(4-methylphenyl)sulfonyl-6-oxa-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 3-(4-methylphenyl)sulfonyl-6-oxa-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 3-(4-methylphenyl)sulfonyl-6-oxa-3-azabicyclo[3.1.0]hexane is Cc1ccc(S(=O)(=O)N2CC3OC3C2)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfonyl-6-oxa-3-azabicyclo[3.1.0]hexane?
The InChIKey is SCYGCDFRJNHFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-8-2-4-9(5-3-8)16(13,14)12-6-10-11(7-12)15-10/h2-5,10-11H,6-7H2,1H3.
What are the key properties of 3-(4-methylphenyl)sulfonyl-6-oxa-3-azabicyclo[3.1.0]hexane?
3-(4-methylphenyl)sulfonyl-6-oxa-3-azabicyclo[3.1.0]hexane has a molecular weight of 239.30 g/mol, XLogP of 0.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonyl-6-oxa-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 18459848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).