[(E)-2-(benzenesulfonyl)ethenyl]benzene;(2S,3S)-2-(benzenesulfonyl)-3-phenyloxirane

C28H24O5S2 — CID 160559423

IUPAC[(E)-2-(benzenesulfonyl)ethenyl]benzene;(2S,3S)-2-(benzenesulfonyl)-3-phenyloxirane
SMILESO=S(=O)(/C=C/c1ccccc1)c1ccccc1.O=S(=O)(c1ccccc1)[C@@H]1O[C@H]1c1ccccc1
InChIInChI=1S/C14H12O3S.C14H12O2S/c15-18(16,12-9-5-2-6-10-12)14-13(17-14)11-7-3-1-4-8-11;15-17(16,14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10,13-14H;1-12H/b;12-11+/t13-,14-;/m0./s1
InChIKeyQZCMNOYRVYBUEM-ODBMEQQGSA-N
MW504.63 g/mol
LogP5.69
Rot. Bonds6

About [(E)-2-(benzenesulfonyl)ethenyl]benzene;(2S,3S)-2-(benzenesulfonyl)-3-phenyloxirane

[(E)-2-(benzenesulfonyl)ethenyl]benzene;(2S,3S)-2-(benzenesulfonyl)-3-phenyloxirane (PubChem CID 160559423) has the molecular formula C28H24O5S2 and a molecular weight of 504.63 g/mol. Its IUPAC name is [(E)-2-(benzenesulfonyl)ethenyl]benzene;(2S,3S)-2-(benzenesulfonyl)-3-phenyloxirane.

Molecular Properties

Compound Name[(E)-2-(benzenesulfonyl)ethenyl]benzene;(2S,3S)-2-(benzenesulfonyl)-3-phenyloxirane
PubChem CID160559423
Molecular FormulaC28H24O5S2
Molecular Weight504.63 g/mol
Exact Mass504.11
IUPAC Name[(E)-2-(benzenesulfonyl)ethenyl]benzene;(2S,3S)-2-(benzenesulfonyl)-3-phenyloxirane
SMILESO=S(=O)(/C=C/c1ccccc1)c1ccccc1.O=S(=O)(c1ccccc1)[C@@H]1O[C@H]1c1ccccc1
InChIInChI=1S/C14H12O3S.C14H12O2S/c15-18(16,12-9-5-2-6-10-12)14-13(17-14)11-7-3-1-4-8-11;15-17(16,14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10,13-14H;1-12H/b;12-11+/t13-,14-;/m0./s1
InChIKeyQZCMNOYRVYBUEM-ODBMEQQGSA-N
XLogP5.69
TPSA80.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-(benzenesulfonyl)ethenyl]benzene;(2S,3S)-2-(benzenesulfonyl)-3-phenyloxirane?
The IUPAC name of [(E)-2-(benzenesulfonyl)ethenyl]benzene;(2S,3S)-2-(benzenesulfonyl)-3-phenyloxirane (CID 160559423) is [(E)-2-(benzenesulfonyl)ethenyl]benzene;(2S,3S)-2-(benzenesulfonyl)-3-phenyloxirane.
What is the SMILES notation for [(E)-2-(benzenesulfonyl)ethenyl]benzene;(2S,3S)-2-(benzenesulfonyl)-3-phenyloxirane?
The canonical SMILES for [(E)-2-(benzenesulfonyl)ethenyl]benzene;(2S,3S)-2-(benzenesulfonyl)-3-phenyloxirane is O=S(=O)(/C=C/c1ccccc1)c1ccccc1.O=S(=O)(c1ccccc1)[C@@H]1O[C@H]1c1ccccc1.
What is the InChIKey of [(E)-2-(benzenesulfonyl)ethenyl]benzene;(2S,3S)-2-(benzenesulfonyl)-3-phenyloxirane?
The InChIKey is QZCMNOYRVYBUEM-ODBMEQQGSA-N. The full InChI is InChI=1S/C14H12O3S.C14H12O2S/c15-18(16,12-9-5-2-6-10-12)14-13(17-14)11-7-3-1-4-8-11;15-17(16,14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10,13-14H;1-12H/b;12-11+/t13-,14-;/m0./s1.
What are the key properties of [(E)-2-(benzenesulfonyl)ethenyl]benzene;(2S,3S)-2-(benzenesulfonyl)-3-phenyloxirane?
[(E)-2-(benzenesulfonyl)ethenyl]benzene;(2S,3S)-2-(benzenesulfonyl)-3-phenyloxirane has a molecular weight of 504.63 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(benzenesulfonyl)ethenyl]benzene;(2S,3S)-2-(benzenesulfonyl)-3-phenyloxirane is sourced from PubChem (CID 160559423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).