(1R,5S,6S)-1-(4-ethylphenyl)sulfonyl-6-methyl-3-oxabicyclo[3.1.0]hexan-2-one

C14H16O4S — CID 146281496

IUPAC(1R,5S,6S)-1-(4-ethylphenyl)sulfonyl-6-methyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCCc1ccc(S(=O)(=O)[C@@]23C(=O)OC[C@@H]2[C@@H]3C)cc1
InChIInChI=1S/C14H16O4S/c1-3-10-4-6-11(7-5-10)19(16,17)14-9(2)12(14)8-18-13(14)15/h4-7,9,12H,3,8H2,1-2H3/t9-,12+,14+/m0/s1
InChIKeyHMXULVLJFGBRQA-MRCXROJRSA-N
MW280.35 g/mol
LogP1.58
Rot. Bonds3

About (1R,5S,6S)-1-(4-ethylphenyl)sulfonyl-6-methyl-3-oxabicyclo[3.1.0]hexan-2-one

(1R,5S,6S)-1-(4-ethylphenyl)sulfonyl-6-methyl-3-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 146281496) has the molecular formula C14H16O4S and a molecular weight of 280.35 g/mol. Its IUPAC name is (1R,5S,6S)-1-(4-ethylphenyl)sulfonyl-6-methyl-3-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,5S,6S)-1-(4-ethylphenyl)sulfonyl-6-methyl-3-oxabicyclo[3.1.0]hexan-2-one
PubChem CID146281496
Molecular FormulaC14H16O4S
Molecular Weight280.35 g/mol
Exact Mass280.08
IUPAC Name(1R,5S,6S)-1-(4-ethylphenyl)sulfonyl-6-methyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCCc1ccc(S(=O)(=O)[C@@]23C(=O)OC[C@@H]2[C@@H]3C)cc1
InChIInChI=1S/C14H16O4S/c1-3-10-4-6-11(7-5-10)19(16,17)14-9(2)12(14)8-18-13(14)15/h4-7,9,12H,3,8H2,1-2H3/t9-,12+,14+/m0/s1
InChIKeyHMXULVLJFGBRQA-MRCXROJRSA-N
XLogP1.58
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S)-1-(4-ethylphenyl)sulfonyl-6-methyl-3-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,5S,6S)-1-(4-ethylphenyl)sulfonyl-6-methyl-3-oxabicyclo[3.1.0]hexan-2-one (CID 146281496) is (1R,5S,6S)-1-(4-ethylphenyl)sulfonyl-6-methyl-3-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,5S,6S)-1-(4-ethylphenyl)sulfonyl-6-methyl-3-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,5S,6S)-1-(4-ethylphenyl)sulfonyl-6-methyl-3-oxabicyclo[3.1.0]hexan-2-one is CCc1ccc(S(=O)(=O)[C@@]23C(=O)OC[C@@H]2[C@@H]3C)cc1.
What is the InChIKey of (1R,5S,6S)-1-(4-ethylphenyl)sulfonyl-6-methyl-3-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is HMXULVLJFGBRQA-MRCXROJRSA-N. The full InChI is InChI=1S/C14H16O4S/c1-3-10-4-6-11(7-5-10)19(16,17)14-9(2)12(14)8-18-13(14)15/h4-7,9,12H,3,8H2,1-2H3/t9-,12+,14+/m0/s1.
What are the key properties of (1R,5S,6S)-1-(4-ethylphenyl)sulfonyl-6-methyl-3-oxabicyclo[3.1.0]hexan-2-one?
(1R,5S,6S)-1-(4-ethylphenyl)sulfonyl-6-methyl-3-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 280.35 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S)-1-(4-ethylphenyl)sulfonyl-6-methyl-3-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 146281496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).