2-(benzenesulfonyl)-1-[(1R,2R,5R,6S)-9-oxatricyclo[4.2.1.02,5]non-7-en-2-yl]ethanone

C16H16O4S — CID 15473258

IUPAC2-(benzenesulfonyl)-1-[(1R,2R,5R,6S)-9-oxatricyclo[4.2.1.02,5]non-7-en-2-yl]ethanone
SMILESO=C(CS(=O)(=O)c1ccccc1)[C@]12CC[C@H]1[C@@H]1C=C[C@H]2O1
InChIInChI=1S/C16H16O4S/c17-14(10-21(18,19)11-4-2-1-3-5-11)16-9-8-12(16)13-6-7-15(16)20-13/h1-7,12-13,15H,8-10H2/t12-,13-,15+,16-/m0/s1
InChIKeyCZXSNGJIVQNZTN-UGQVUOCMSA-N
MW304.37 g/mol
LogP1.76
Rot. Bonds4

About 2-(benzenesulfonyl)-1-[(1R,2R,5R,6S)-9-oxatricyclo[4.2.1.02,5]non-7-en-2-yl]ethanone

2-(benzenesulfonyl)-1-[(1R,2R,5R,6S)-9-oxatricyclo[4.2.1.02,5]non-7-en-2-yl]ethanone (PubChem CID 15473258) has the molecular formula C16H16O4S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-1-[(1R,2R,5R,6S)-9-oxatricyclo[4.2.1.02,5]non-7-en-2-yl]ethanone.

Molecular Properties

Compound Name2-(benzenesulfonyl)-1-[(1R,2R,5R,6S)-9-oxatricyclo[4.2.1.02,5]non-7-en-2-yl]ethanone
PubChem CID15473258
Molecular FormulaC16H16O4S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Name2-(benzenesulfonyl)-1-[(1R,2R,5R,6S)-9-oxatricyclo[4.2.1.02,5]non-7-en-2-yl]ethanone
SMILESO=C(CS(=O)(=O)c1ccccc1)[C@]12CC[C@H]1[C@@H]1C=C[C@H]2O1
InChIInChI=1S/C16H16O4S/c17-14(10-21(18,19)11-4-2-1-3-5-11)16-9-8-12(16)13-6-7-15(16)20-13/h1-7,12-13,15H,8-10H2/t12-,13-,15+,16-/m0/s1
InChIKeyCZXSNGJIVQNZTN-UGQVUOCMSA-N
XLogP1.76
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,4E,9S,10R,14S)-7-(benzenesulfonyl)-12-methoxy-4-methyl-14-(4-methylpent-3-enyl)-11-oxatricyclo[7.5.0.010,14]tetradec-4-en-8-one
CID 12000346
(1S,2S,8R,9R)-10-(benzenesulfonyl)-12-oxatricyclo[7.2.1.02,8]dodec-10-en-3-one
CID 10936056
(1S,2S,7R,8R)-9-(benzenesulfonyl)-11-oxatricyclo[6.2.1.02,7]undec-9-en-3-one
CID 10968720
(1R,2S,6R,7R)-8-(benzenesulfonyl)-2-methyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 10979623
(1S,2S,8R,9R)-10-phenylsulfanyl-12-oxatricyclo[7.2.1.02,8]dodec-10-en-3-one
CID 11781136
2-(benzenesulfonyl)-1-[(1R,2R,5R,6S)-1-methyl-9-oxatricyclo[4.2.1.02,5]non-7-en-2-yl]ethanone
CID 15473259
2-(benzenesulfonyl)-1-[(1R,2R,5R,6S)-1,6-dimethyl-9-oxatricyclo[4.2.1.02,5]non-7-en-2-yl]ethanone
CID 15473260

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-1-[(1R,2R,5R,6S)-9-oxatricyclo[4.2.1.02,5]non-7-en-2-yl]ethanone?
The IUPAC name of 2-(benzenesulfonyl)-1-[(1R,2R,5R,6S)-9-oxatricyclo[4.2.1.02,5]non-7-en-2-yl]ethanone (CID 15473258) is 2-(benzenesulfonyl)-1-[(1R,2R,5R,6S)-9-oxatricyclo[4.2.1.02,5]non-7-en-2-yl]ethanone.
What is the SMILES notation for 2-(benzenesulfonyl)-1-[(1R,2R,5R,6S)-9-oxatricyclo[4.2.1.02,5]non-7-en-2-yl]ethanone?
The canonical SMILES for 2-(benzenesulfonyl)-1-[(1R,2R,5R,6S)-9-oxatricyclo[4.2.1.02,5]non-7-en-2-yl]ethanone is O=C(CS(=O)(=O)c1ccccc1)[C@]12CC[C@H]1[C@@H]1C=C[C@H]2O1.
What is the InChIKey of 2-(benzenesulfonyl)-1-[(1R,2R,5R,6S)-9-oxatricyclo[4.2.1.02,5]non-7-en-2-yl]ethanone?
The InChIKey is CZXSNGJIVQNZTN-UGQVUOCMSA-N. The full InChI is InChI=1S/C16H16O4S/c17-14(10-21(18,19)11-4-2-1-3-5-11)16-9-8-12(16)13-6-7-15(16)20-13/h1-7,12-13,15H,8-10H2/t12-,13-,15+,16-/m0/s1.
What are the key properties of 2-(benzenesulfonyl)-1-[(1R,2R,5R,6S)-9-oxatricyclo[4.2.1.02,5]non-7-en-2-yl]ethanone?
2-(benzenesulfonyl)-1-[(1R,2R,5R,6S)-9-oxatricyclo[4.2.1.02,5]non-7-en-2-yl]ethanone has a molecular weight of 304.37 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-1-[(1R,2R,5R,6S)-9-oxatricyclo[4.2.1.02,5]non-7-en-2-yl]ethanone is sourced from PubChem (CID 15473258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).