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

C19H16O5S2 — CID 11069148

IUPAC(1S,4R,5S,6E)-5-(benzenesulfonyl)-6-(benzenesulfonylmethylidene)-7-oxabicyclo[2.2.1]hept-2-ene
SMILESO=S(=O)(/C=C1\[C@@H]2C=C[C@@H](O2)[C@H]1S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H16O5S2/c20-25(21,14-7-3-1-4-8-14)13-16-17-11-12-18(24-17)19(16)26(22,23)15-9-5-2-6-10-15/h1-13,17-19H/b16-13+/t17-,18+,19-/m0/s1
InChIKeyGYLKEVVQNGOPGA-LCUJEDGHSA-N
MW388.47 g/mol
LogP2.52
Rot. Bonds4

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

(1S,4R,5S,6E)-5-(benzenesulfonyl)-6-(benzenesulfonylmethylidene)-7-oxabicyclo[2.2.1]hept-2-ene (PubChem CID 11069148) has the molecular formula C19H16O5S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is (1S,4R,5S,6E)-5-(benzenesulfonyl)-6-(benzenesulfonylmethylidene)-7-oxabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1S,4R,5S,6E)-5-(benzenesulfonyl)-6-(benzenesulfonylmethylidene)-7-oxabicyclo[2.2.1]hept-2-ene
PubChem CID11069148
Molecular FormulaC19H16O5S2
Molecular Weight388.47 g/mol
Exact Mass388.04
IUPAC Name(1S,4R,5S,6E)-5-(benzenesulfonyl)-6-(benzenesulfonylmethylidene)-7-oxabicyclo[2.2.1]hept-2-ene
SMILESO=S(=O)(/C=C1\[C@@H]2C=C[C@@H](O2)[C@H]1S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H16O5S2/c20-25(21,14-7-3-1-4-8-14)13-16-17-11-12-18(24-17)19(16)26(22,23)15-9-5-2-6-10-15/h1-13,17-19H/b16-13+/t17-,18+,19-/m0/s1
InChIKeyGYLKEVVQNGOPGA-LCUJEDGHSA-N
XLogP2.52
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(Benzenesulfonyl)-2,3-diphenyl-7-oxabicyclo[2.2.1]hept-2-ene
CID 44421527
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
(5R)-5-(2-fluorophenyl)sulfonyl-6-(4-propan-2-ylphenyl)sulfonyl-7-oxabicyclo[2.2.1]hept-2-ene
CID 140479696
3,3-Bis(benzenesulfonyl)-2-ethenyloxane
CID 11761019
{[5-(Benzenesulfonyl)-5-methoxy-3-methylidenepentyl]sulfanyl}benzene
CID 13215980
(2R,6R)-2-[1-(benzenesulfonyl)ethyl]-6-ethyl-5-methyl-3,6-dihydro-2H-pyran
CID 15231931
15,16-Bis(benzenesulfonyl)-4,6,8,10-tetramethyl-17-oxatetracyclo[12.2.1.02,13.03,9]heptadeca-2,4,6,8,10,12,15-heptaene
CID 134887600
15-(Benzenesulfonyl)-4,6,8,10-tetramethyl-17-oxatetracyclo[12.2.1.02,13.03,9]heptadeca-2,4,6,8,10,12,15-heptaene
CID 134887644
15,16-Bis(benzenesulfonyl)-4,10-dimethyl-7-propan-2-yl-17-oxatetracyclo[12.2.1.02,13.03,9]heptadeca-2,4,6,8,10,12,15-heptaene
CID 134887755
15-(Benzenesulfonyl)-4,10-dimethyl-7-propan-2-yl-17-oxatetracyclo[12.2.1.02,13.03,9]heptadeca-2,4,6,8,10,12,15-heptaene
CID 134887758

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S,6E)-5-(benzenesulfonyl)-6-(benzenesulfonylmethylidene)-7-oxabicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1S,4R,5S,6E)-5-(benzenesulfonyl)-6-(benzenesulfonylmethylidene)-7-oxabicyclo[2.2.1]hept-2-ene (CID 11069148) is (1S,4R,5S,6E)-5-(benzenesulfonyl)-6-(benzenesulfonylmethylidene)-7-oxabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1S,4R,5S,6E)-5-(benzenesulfonyl)-6-(benzenesulfonylmethylidene)-7-oxabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1S,4R,5S,6E)-5-(benzenesulfonyl)-6-(benzenesulfonylmethylidene)-7-oxabicyclo[2.2.1]hept-2-ene is O=S(=O)(/C=C1\[C@@H]2C=C[C@@H](O2)[C@H]1S(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (1S,4R,5S,6E)-5-(benzenesulfonyl)-6-(benzenesulfonylmethylidene)-7-oxabicyclo[2.2.1]hept-2-ene?
The InChIKey is GYLKEVVQNGOPGA-LCUJEDGHSA-N. The full InChI is InChI=1S/C19H16O5S2/c20-25(21,14-7-3-1-4-8-14)13-16-17-11-12-18(24-17)19(16)26(22,23)15-9-5-2-6-10-15/h1-13,17-19H/b16-13+/t17-,18+,19-/m0/s1.
What are the key properties of (1S,4R,5S,6E)-5-(benzenesulfonyl)-6-(benzenesulfonylmethylidene)-7-oxabicyclo[2.2.1]hept-2-ene?
(1S,4R,5S,6E)-5-(benzenesulfonyl)-6-(benzenesulfonylmethylidene)-7-oxabicyclo[2.2.1]hept-2-ene has a molecular weight of 388.47 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S,6E)-5-(benzenesulfonyl)-6-(benzenesulfonylmethylidene)-7-oxabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 11069148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).