(1R,4S,5R,6R)-5,6-bis(benzenesulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene

C18H16O5S2 — CID 11025212

IUPAC(1R,4S,5R,6R)-5,6-bis(benzenesulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene
SMILESO=S(=O)(c1ccccc1)[C@H]1[C@H](S(=O)(=O)c2ccccc2)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C18H16O5S2/c19-24(20,13-7-3-1-4-8-13)17-15-11-12-16(23-15)18(17)25(21,22)14-9-5-2-6-10-14/h1-12,15-18H/t15-,16+,17-,18-/m1/s1
InChIKeyXMKRUFVTIUMGBR-XMTFNYHQSA-N
MW376.46 g/mol
LogP2.01
Rot. Bonds4

About (1R,4S,5R,6R)-5,6-bis(benzenesulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene

(1R,4S,5R,6R)-5,6-bis(benzenesulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene (PubChem CID 11025212) has the molecular formula C18H16O5S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is (1R,4S,5R,6R)-5,6-bis(benzenesulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1R,4S,5R,6R)-5,6-bis(benzenesulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene
PubChem CID11025212
Molecular FormulaC18H16O5S2
Molecular Weight376.46 g/mol
Exact Mass376.04
IUPAC Name(1R,4S,5R,6R)-5,6-bis(benzenesulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene
SMILESO=S(=O)(c1ccccc1)[C@H]1[C@H](S(=O)(=O)c2ccccc2)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C18H16O5S2/c19-24(20,13-7-3-1-4-8-13)17-15-11-12-16(23-15)18(17)25(21,22)14-9-5-2-6-10-14/h1-12,15-18H/t15-,16+,17-,18-/m1/s1
InChIKeyXMKRUFVTIUMGBR-XMTFNYHQSA-N
XLogP2.01
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,4S,5R,6R)-5,6-bis(benzenesulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene with MolForge

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Related Compounds

2-[2,2-Di(benzenesulfonyl)ethyl]oxirane
CID 13776904
5-(benzenesulfonyl)-6-methyl-2-phenylsulfanyl-3,4-dihydro-2H-pyran
CID 14913022
2-[6,6-Bis(benzenesulfonyl)hexyl]-3-ethenyloxirane
CID 134880432
3,5-Bis(phenylsulfonyl)-3,6-dihydro-2H-pyran
CID 361139
[(1R,4R,5R,6R)-5,6-bis(benzenesulfonyl)-7-oxabicyclo[2.2.1]hept-2-en-1-yl]methanethiol
CID 399574
(2S,5S)-2-(benzenesulfonylmethyl)-5-methyloxolane
CID 10868408
(2S,6Z,8S)-4,4-bis(benzenesulfonyl)-8-ethyl-2-hexyl-2,3,5,8-tetrahydrooxocine
CID 10918168
3,3-Bis(benzenesulfonyl)-2-ethenyloxane
CID 11761019
(2R,6R)-2-[1-(benzenesulfonyl)ethyl]-6-ethyl-5-methyl-3,6-dihydro-2H-pyran
CID 15231931
CID 85168884
CID 85168884
(2S)-2-[2-(benzenesulfonyl)ethyl]oxolane
CID 98615300
(2R,3S,5S)-3-(benzenesulfonyl)-2,5-dimethyloxolane
CID 100944559

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,6R)-5,6-bis(benzenesulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1R,4S,5R,6R)-5,6-bis(benzenesulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene (CID 11025212) is (1R,4S,5R,6R)-5,6-bis(benzenesulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1R,4S,5R,6R)-5,6-bis(benzenesulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1R,4S,5R,6R)-5,6-bis(benzenesulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene is O=S(=O)(c1ccccc1)[C@H]1[C@H](S(=O)(=O)c2ccccc2)[C@H]2C=C[C@@H]1O2.
What is the InChIKey of (1R,4S,5R,6R)-5,6-bis(benzenesulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene?
The InChIKey is XMKRUFVTIUMGBR-XMTFNYHQSA-N. The full InChI is InChI=1S/C18H16O5S2/c19-24(20,13-7-3-1-4-8-13)17-15-11-12-16(23-15)18(17)25(21,22)14-9-5-2-6-10-14/h1-12,15-18H/t15-,16+,17-,18-/m1/s1.
What are the key properties of (1R,4S,5R,6R)-5,6-bis(benzenesulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene?
(1R,4S,5R,6R)-5,6-bis(benzenesulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene has a molecular weight of 376.46 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,6R)-5,6-bis(benzenesulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 11025212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).