1-(benzenesulfonylmethyl)-7-oxabicyclo[4.1.0]heptane

C13H16O3S — CID 573897

IUPAC1-(benzenesulfonylmethyl)-7-oxabicyclo[4.1.0]heptane
SMILESO=S(=O)(CC12CCCCC1O2)c1ccccc1
InChIInChI=1S/C13H16O3S/c14-17(15,11-6-2-1-3-7-11)10-13-9-5-4-8-12(13)16-13/h1-3,6-7,12H,4-5,8-10H2
InChIKeyXXLPVVCXSVOQHT-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.17
Rot. Bonds3

About 1-(benzenesulfonylmethyl)-7-oxabicyclo[4.1.0]heptane

1-(benzenesulfonylmethyl)-7-oxabicyclo[4.1.0]heptane (PubChem CID 573897) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 1-(benzenesulfonylmethyl)-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name1-(benzenesulfonylmethyl)-7-oxabicyclo[4.1.0]heptane
PubChem CID573897
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name1-(benzenesulfonylmethyl)-7-oxabicyclo[4.1.0]heptane
SMILESO=S(=O)(CC12CCCCC1O2)c1ccccc1
InChIInChI=1S/C13H16O3S/c14-17(15,11-6-2-1-3-7-11)10-13-9-5-4-8-12(13)16-13/h1-3,6-7,12H,4-5,8-10H2
InChIKeyXXLPVVCXSVOQHT-UHFFFAOYSA-N
XLogP2.17
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.17
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 1-(benzenesulfonylmethyl)-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 1-(benzenesulfonylmethyl)-7-oxabicyclo[4.1.0]heptane (CID 573897) is 1-(benzenesulfonylmethyl)-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 1-(benzenesulfonylmethyl)-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 1-(benzenesulfonylmethyl)-7-oxabicyclo[4.1.0]heptane is O=S(=O)(CC12CCCCC1O2)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonylmethyl)-7-oxabicyclo[4.1.0]heptane?
The InChIKey is XXLPVVCXSVOQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c14-17(15,11-6-2-1-3-7-11)10-13-9-5-4-8-12(13)16-13/h1-3,6-7,12H,4-5,8-10H2.
What are the key properties of 1-(benzenesulfonylmethyl)-7-oxabicyclo[4.1.0]heptane?
1-(benzenesulfonylmethyl)-7-oxabicyclo[4.1.0]heptane has a molecular weight of 252.33 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonylmethyl)-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 573897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).