[[(Z)-2-(benzenesulfonyl)-2-phenylethenyl]-diphenyl-lambda4-selanyl] trifluoromethanesulfonate

C27H21F3O5S2Se — CID 15309669

IUPAC[[(Z)-2-(benzenesulfonyl)-2-phenylethenyl]-diphenyl-lambda4-selanyl] trifluoromethanesulfonate
SMILESO=S(=O)(/C(=C\[Se](OS(=O)(=O)C(F)(F)F)(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H21F3O5S2Se/c28-27(29,30)37(33,34)35-38(24-17-9-3-10-18-24,25-19-11-4-12-20-25)21-26(22-13-5-1-6-14-22)36(31,32)23-15-7-2-8-16-23/h1-21H/b26-21-
InChIKeyKBRUCEGVULLAME-QLYXXIJNSA-N
MW625.55 g/mol
LogP4.67
Rot. Bonds8

About [[(Z)-2-(benzenesulfonyl)-2-phenylethenyl]-diphenyl-lambda4-selanyl] trifluoromethanesulfonate

[[(Z)-2-(benzenesulfonyl)-2-phenylethenyl]-diphenyl-lambda4-selanyl] trifluoromethanesulfonate (PubChem CID 15309669) has the molecular formula C27H21F3O5S2Se and a molecular weight of 625.55 g/mol. Its IUPAC name is [[(Z)-2-(benzenesulfonyl)-2-phenylethenyl]-diphenyl-lambda4-selanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[[(Z)-2-(benzenesulfonyl)-2-phenylethenyl]-diphenyl-lambda4-selanyl] trifluoromethanesulfonate
PubChem CID15309669
Molecular FormulaC27H21F3O5S2Se
Molecular Weight625.55 g/mol
Exact Mass625.99
IUPAC Name[[(Z)-2-(benzenesulfonyl)-2-phenylethenyl]-diphenyl-lambda4-selanyl] trifluoromethanesulfonate
SMILESO=S(=O)(/C(=C\[Se](OS(=O)(=O)C(F)(F)F)(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H21F3O5S2Se/c28-27(29,30)37(33,34)35-38(24-17-9-3-10-18-24,25-19-11-4-12-20-25)21-26(22-13-5-1-6-14-22)36(31,32)23-15-7-2-8-16-23/h1-21H/b26-21-
InChIKeyKBRUCEGVULLAME-QLYXXIJNSA-N
XLogP4.67
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.55
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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]-diphenyl-lambda4-selanyl] trifluoromethanesulfonate?
The IUPAC name of [[(Z)-2-(benzenesulfonyl)-2-phenylethenyl]-diphenyl-lambda4-selanyl] trifluoromethanesulfonate (CID 15309669) is [[(Z)-2-(benzenesulfonyl)-2-phenylethenyl]-diphenyl-lambda4-selanyl] trifluoromethanesulfonate.
What is the SMILES notation for [[(Z)-2-(benzenesulfonyl)-2-phenylethenyl]-diphenyl-lambda4-selanyl] trifluoromethanesulfonate?
The canonical SMILES for [[(Z)-2-(benzenesulfonyl)-2-phenylethenyl]-diphenyl-lambda4-selanyl] trifluoromethanesulfonate is O=S(=O)(/C(=C\[Se](OS(=O)(=O)C(F)(F)F)(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of [[(Z)-2-(benzenesulfonyl)-2-phenylethenyl]-diphenyl-lambda4-selanyl] trifluoromethanesulfonate?
The InChIKey is KBRUCEGVULLAME-QLYXXIJNSA-N. The full InChI is InChI=1S/C27H21F3O5S2Se/c28-27(29,30)37(33,34)35-38(24-17-9-3-10-18-24,25-19-11-4-12-20-25)21-26(22-13-5-1-6-14-22)36(31,32)23-15-7-2-8-16-23/h1-21H/b26-21-.
What are the key properties of [[(Z)-2-(benzenesulfonyl)-2-phenylethenyl]-diphenyl-lambda4-selanyl] trifluoromethanesulfonate?
[[(Z)-2-(benzenesulfonyl)-2-phenylethenyl]-diphenyl-lambda4-selanyl] trifluoromethanesulfonate has a molecular weight of 625.55 g/mol, XLogP of 4.67, 8 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]-diphenyl-lambda4-selanyl] trifluoromethanesulfonate is sourced from PubChem (CID 15309669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).