1-(benzenesulfonyl)-7-oxabicyclo[4.1.0]heptan-2-one

C12H12O4S — CID 10658455

IUPAC1-(benzenesulfonyl)-7-oxabicyclo[4.1.0]heptan-2-one
SMILESO=C1CCCC2OC12S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H12O4S/c13-10-7-4-8-11-12(10,16-11)17(14,15)9-5-2-1-3-6-9/h1-3,5-6,11H,4,7-8H2
InChIKeyHCHLZODHAKHMPE-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.31
Rot. Bonds2

About 1-(benzenesulfonyl)-7-oxabicyclo[4.1.0]heptan-2-one

1-(benzenesulfonyl)-7-oxabicyclo[4.1.0]heptan-2-one (PubChem CID 10658455) has the molecular formula C12H12O4S and a molecular weight of 252.29 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-7-oxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name1-(benzenesulfonyl)-7-oxabicyclo[4.1.0]heptan-2-one
PubChem CID10658455
Molecular FormulaC12H12O4S
Molecular Weight252.29 g/mol
Exact Mass252.05
IUPAC Name1-(benzenesulfonyl)-7-oxabicyclo[4.1.0]heptan-2-one
SMILESO=C1CCCC2OC12S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H12O4S/c13-10-7-4-8-11-12(10,16-11)17(14,15)9-5-2-1-3-6-9/h1-3,5-6,11H,4,7-8H2
InChIKeyHCHLZODHAKHMPE-UHFFFAOYSA-N
XLogP1.31
TPSA63.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(Benzenesulfonyl)-7-hexyl-2-propyloxepan-3-one
CID 15690047
(1S,6R)-1-(4-methylphenyl)sulfinyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 134925576
(1R,6S)-1-(4-methylphenyl)sulfinyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 134925724
(1R,6S)-1-[(S)-phenylsulfinyl]-7-oxabicyclo[4.1.0]heptan-2-one
CID 10489986
(1S,5R)-1-[(S)-phenylsulfinyl]-6-oxabicyclo[3.1.0]hexan-2-one
CID 10585118
(1S,6R)-1-[(S)-phenylsulfinyl]-7-oxabicyclo[4.1.0]heptan-2-one
CID 10681294
(1R,5S)-1-[(S)-phenylsulfinyl]-6-oxabicyclo[3.1.0]hexan-2-one
CID 10727737
(2S,7S)-2-(benzenesulfonylmethyl)-7-methyloxepan-3-one
CID 10934904
4-(Benzenesulfonyl)-7-methyloxepan-3-one
CID 101176019
(2S,7R)-2-(benzenesulfonylmethyl)-7-methyloxepan-3-one
CID 101933666
(2R,7R)-2-(benzenesulfonylmethyl)-7-methyloxepan-3-one
CID 102009085
(2R,7S)-2-(benzenesulfonylmethyl)-7-methyloxepan-3-one
CID 102009092

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-7-oxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of 1-(benzenesulfonyl)-7-oxabicyclo[4.1.0]heptan-2-one (CID 10658455) is 1-(benzenesulfonyl)-7-oxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for 1-(benzenesulfonyl)-7-oxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for 1-(benzenesulfonyl)-7-oxabicyclo[4.1.0]heptan-2-one is O=C1CCCC2OC12S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-7-oxabicyclo[4.1.0]heptan-2-one?
The InChIKey is HCHLZODHAKHMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4S/c13-10-7-4-8-11-12(10,16-11)17(14,15)9-5-2-1-3-6-9/h1-3,5-6,11H,4,7-8H2.
What are the key properties of 1-(benzenesulfonyl)-7-oxabicyclo[4.1.0]heptan-2-one?
1-(benzenesulfonyl)-7-oxabicyclo[4.1.0]heptan-2-one has a molecular weight of 252.29 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-7-oxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 10658455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).