[(Z)-2-(benzenesulfonyl)-2-phenylethenyl]-diphenylselanium;trifluoromethanesulfonate

C27H21F3O5S2Se — CID 10952281

IUPAC[(Z)-2-(benzenesulfonyl)-2-phenylethenyl]-diphenylselanium;trifluoromethanesulfonate
SMILESO=S(=O)(/C(=C\[Se+](c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C26H21O2SSe.CHF3O3S/c27-29(28,23-15-7-2-8-16-23)26(22-13-5-1-6-14-22)21-30(24-17-9-3-10-18-24)25-19-11-4-12-20-25;2-1(3,4)8(5,6)7/h1-21H;(H,5,6,7)/q+1;/p-1/b26-21-;
InChIKeyRVEACNKHJGRVGO-AURQPEIRSA-M
MW625.55 g/mol
LogP4.40
Rot. Bonds6

About [(Z)-2-(benzenesulfonyl)-2-phenylethenyl]-diphenylselanium;trifluoromethanesulfonate

[(Z)-2-(benzenesulfonyl)-2-phenylethenyl]-diphenylselanium;trifluoromethanesulfonate (PubChem CID 10952281) has the molecular formula C27H21F3O5S2Se and a molecular weight of 625.55 g/mol. Its IUPAC name is [(Z)-2-(benzenesulfonyl)-2-phenylethenyl]-diphenylselanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name[(Z)-2-(benzenesulfonyl)-2-phenylethenyl]-diphenylselanium;trifluoromethanesulfonate
PubChem CID10952281
Molecular FormulaC27H21F3O5S2Se
Molecular Weight625.55 g/mol
Exact Mass625.99
IUPAC Name[(Z)-2-(benzenesulfonyl)-2-phenylethenyl]-diphenylselanium;trifluoromethanesulfonate
SMILESO=S(=O)(/C(=C\[Se+](c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C26H21O2SSe.CHF3O3S/c27-29(28,23-15-7-2-8-16-23)26(22-13-5-1-6-14-22)21-30(24-17-9-3-10-18-24)25-19-11-4-12-20-25;2-1(3,4)8(5,6)7/h1-21H;(H,5,6,7)/q+1;/p-1/b26-21-;
InChIKeyRVEACNKHJGRVGO-AURQPEIRSA-M
XLogP4.40
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.55
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-2-(benzenesulfonyl)-2-phenylethenyl]-diphenylselanium;trifluoromethanesulfonate?
The IUPAC name of [(Z)-2-(benzenesulfonyl)-2-phenylethenyl]-diphenylselanium;trifluoromethanesulfonate (CID 10952281) is [(Z)-2-(benzenesulfonyl)-2-phenylethenyl]-diphenylselanium;trifluoromethanesulfonate.
What is the SMILES notation for [(Z)-2-(benzenesulfonyl)-2-phenylethenyl]-diphenylselanium;trifluoromethanesulfonate?
The canonical SMILES for [(Z)-2-(benzenesulfonyl)-2-phenylethenyl]-diphenylselanium;trifluoromethanesulfonate is O=S(=O)(/C(=C\[Se+](c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of [(Z)-2-(benzenesulfonyl)-2-phenylethenyl]-diphenylselanium;trifluoromethanesulfonate?
The InChIKey is RVEACNKHJGRVGO-AURQPEIRSA-M. The full InChI is InChI=1S/C26H21O2SSe.CHF3O3S/c27-29(28,23-15-7-2-8-16-23)26(22-13-5-1-6-14-22)21-30(24-17-9-3-10-18-24)25-19-11-4-12-20-25;2-1(3,4)8(5,6)7/h1-21H;(H,5,6,7)/q+1;/p-1/b26-21-;.
What are the key properties of [(Z)-2-(benzenesulfonyl)-2-phenylethenyl]-diphenylselanium;trifluoromethanesulfonate?
[(Z)-2-(benzenesulfonyl)-2-phenylethenyl]-diphenylselanium;trifluoromethanesulfonate has a molecular weight of 625.55 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-(benzenesulfonyl)-2-phenylethenyl]-diphenylselanium;trifluoromethanesulfonate is sourced from PubChem (CID 10952281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).