(1R,5S)-1-(4-methylphenyl)sulfonyl-3-oxabicyclo[3.1.0]hexan-2-one

C12H12O4S — CID 146281491

IUPAC(1R,5S)-1-(4-methylphenyl)sulfonyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCc1ccc(S(=O)(=O)[C@]23C[C@H]2COC3=O)cc1
InChIInChI=1S/C12H12O4S/c1-8-2-4-10(5-3-8)17(14,15)12-6-9(12)7-16-11(12)13/h2-5,9H,6-7H2,1H3/t9-,12+/m0/s1
InChIKeyMUKQPCDIJRBQBD-JOYOIKCWSA-N
MW252.29 g/mol
LogP1.08
Rot. Bonds2

About (1R,5S)-1-(4-methylphenyl)sulfonyl-3-oxabicyclo[3.1.0]hexan-2-one

(1R,5S)-1-(4-methylphenyl)sulfonyl-3-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 146281491) has the molecular formula C12H12O4S and a molecular weight of 252.29 g/mol. Its IUPAC name is (1R,5S)-1-(4-methylphenyl)sulfonyl-3-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,5S)-1-(4-methylphenyl)sulfonyl-3-oxabicyclo[3.1.0]hexan-2-one
PubChem CID146281491
Molecular FormulaC12H12O4S
Molecular Weight252.29 g/mol
Exact Mass252.05
IUPAC Name(1R,5S)-1-(4-methylphenyl)sulfonyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCc1ccc(S(=O)(=O)[C@]23C[C@H]2COC3=O)cc1
InChIInChI=1S/C12H12O4S/c1-8-2-4-10(5-3-8)17(14,15)12-6-9(12)7-16-11(12)13/h2-5,9H,6-7H2,1H3/t9-,12+/m0/s1
InChIKeyMUKQPCDIJRBQBD-JOYOIKCWSA-N
XLogP1.08
TPSA60.44 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 ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-1-(4-methylphenyl)sulfonyl-3-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,5S)-1-(4-methylphenyl)sulfonyl-3-oxabicyclo[3.1.0]hexan-2-one (CID 146281491) is (1R,5S)-1-(4-methylphenyl)sulfonyl-3-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,5S)-1-(4-methylphenyl)sulfonyl-3-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,5S)-1-(4-methylphenyl)sulfonyl-3-oxabicyclo[3.1.0]hexan-2-one is Cc1ccc(S(=O)(=O)[C@]23C[C@H]2COC3=O)cc1.
What is the InChIKey of (1R,5S)-1-(4-methylphenyl)sulfonyl-3-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is MUKQPCDIJRBQBD-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H12O4S/c1-8-2-4-10(5-3-8)17(14,15)12-6-9(12)7-16-11(12)13/h2-5,9H,6-7H2,1H3/t9-,12+/m0/s1.
What are the key properties of (1R,5S)-1-(4-methylphenyl)sulfonyl-3-oxabicyclo[3.1.0]hexan-2-one?
(1R,5S)-1-(4-methylphenyl)sulfonyl-3-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 252.29 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-1-(4-methylphenyl)sulfonyl-3-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 146281491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).