(1S,5R)-1-(4-methylphenyl)sulfonyl-6-oxabicyclo[3.1.0]hexan-2-one

C12H12O4S — CID 11357198

IUPAC(1S,5R)-1-(4-methylphenyl)sulfonyl-6-oxabicyclo[3.1.0]hexan-2-one
SMILESCc1ccc(S(=O)(=O)[C@@]23O[C@@H]2CCC3=O)cc1
InChIInChI=1S/C12H12O4S/c1-8-2-4-9(5-3-8)17(14,15)12-10(13)6-7-11(12)16-12/h2-5,11H,6-7H2,1H3/t11-,12-/m1/s1
InChIKeyGGIZNVPTGCANAN-VXGBXAGGSA-N
MW252.29 g/mol
LogP1.23
Rot. Bonds2

About (1S,5R)-1-(4-methylphenyl)sulfonyl-6-oxabicyclo[3.1.0]hexan-2-one

(1S,5R)-1-(4-methylphenyl)sulfonyl-6-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 11357198) has the molecular formula C12H12O4S and a molecular weight of 252.29 g/mol. Its IUPAC name is (1S,5R)-1-(4-methylphenyl)sulfonyl-6-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1S,5R)-1-(4-methylphenyl)sulfonyl-6-oxabicyclo[3.1.0]hexan-2-one
PubChem CID11357198
Molecular FormulaC12H12O4S
Molecular Weight252.29 g/mol
Exact Mass252.05
IUPAC Name(1S,5R)-1-(4-methylphenyl)sulfonyl-6-oxabicyclo[3.1.0]hexan-2-one
SMILESCc1ccc(S(=O)(=O)[C@@]23O[C@@H]2CCC3=O)cc1
InChIInChI=1S/C12H12O4S/c1-8-2-4-9(5-3-8)17(14,15)12-10(13)6-7-11(12)16-12/h2-5,11H,6-7H2,1H3/t11-,12-/m1/s1
InChIKeyGGIZNVPTGCANAN-VXGBXAGGSA-N
XLogP1.23
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 ≤ 51.23
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

(1S,5R)-1-(4-methylphenyl)sulfinyl-6-oxabicyclo[3.1.0]hexan-2-one
CID 102350296
(1R,5S)-1-(4-methylphenyl)sulfinyl-6-oxabicyclo[3.1.0]hexan-2-one
CID 102350298
(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
(2R)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxan-3-one
CID 139043667
(5S)-5-(4-methylphenyl)sulfonylcarbonyloxolan-2-one
CID 57062278
(1S,5R)-1-[(S)-phenylsulfinyl]-6-oxabicyclo[3.1.0]hexan-2-one
CID 10585118
(1R,5S)-1-[(S)-phenylsulfinyl]-6-oxabicyclo[3.1.0]hexan-2-one
CID 10727737
(1R,5S)-5-methyl-1-[(R)-(4-methylphenyl)sulfinyl]-6-oxabicyclo[3.1.0]hexan-2-one
CID 11299694
(1S,5R)-5-methyl-1-[(R)-(4-methylphenyl)sulfinyl]-6-oxabicyclo[3.1.0]hexan-2-one
CID 11311255
(1R,5S)-5-methyl-1-(4-methylphenyl)sulfonyl-6-oxabicyclo[3.1.0]hexan-2-one
CID 11459806
(1S,5R)-1-[(R)-(4-methylphenyl)sulfinyl]-6-oxabicyclo[3.1.0]hexan-2-one
CID 11481767

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-1-(4-methylphenyl)sulfonyl-6-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1S,5R)-1-(4-methylphenyl)sulfonyl-6-oxabicyclo[3.1.0]hexan-2-one (CID 11357198) is (1S,5R)-1-(4-methylphenyl)sulfonyl-6-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1S,5R)-1-(4-methylphenyl)sulfonyl-6-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1S,5R)-1-(4-methylphenyl)sulfonyl-6-oxabicyclo[3.1.0]hexan-2-one is Cc1ccc(S(=O)(=O)[C@@]23O[C@@H]2CCC3=O)cc1.
What is the InChIKey of (1S,5R)-1-(4-methylphenyl)sulfonyl-6-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is GGIZNVPTGCANAN-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H12O4S/c1-8-2-4-9(5-3-8)17(14,15)12-10(13)6-7-11(12)16-12/h2-5,11H,6-7H2,1H3/t11-,12-/m1/s1.
What are the key properties of (1S,5R)-1-(4-methylphenyl)sulfonyl-6-oxabicyclo[3.1.0]hexan-2-one?
(1S,5R)-1-(4-methylphenyl)sulfonyl-6-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 252.29 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-1-(4-methylphenyl)sulfonyl-6-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 11357198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).