[(E)-2-phenylselanylhept-2-en-3-yl] 4-methylbenzenesulfonate

C20H24O3SSe — CID 134932595

IUPAC[(E)-2-phenylselanylhept-2-en-3-yl] 4-methylbenzenesulfonate
SMILESCCCC/C(OS(=O)(=O)c1ccc(C)cc1)=C(/C)[Se]c1ccccc1
InChIInChI=1S/C20H24O3SSe/c1-4-5-11-20(17(3)25-19-9-7-6-8-10-19)23-24(21,22)18-14-12-16(2)13-15-18/h6-10,12-15H,4-5,11H2,1-3H3/b20-17+
InChIKeyVEKXJQXKUVMKOG-LVZFUZTISA-N
MW423.44 g/mol
LogP4.15
Rot. Bonds8

About [(E)-2-phenylselanylhept-2-en-3-yl] 4-methylbenzenesulfonate

[(E)-2-phenylselanylhept-2-en-3-yl] 4-methylbenzenesulfonate (PubChem CID 134932595) has the molecular formula C20H24O3SSe and a molecular weight of 423.44 g/mol. Its IUPAC name is [(E)-2-phenylselanylhept-2-en-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-2-phenylselanylhept-2-en-3-yl] 4-methylbenzenesulfonate
PubChem CID134932595
Molecular FormulaC20H24O3SSe
Molecular Weight423.44 g/mol
Exact Mass424.06
IUPAC Name[(E)-2-phenylselanylhept-2-en-3-yl] 4-methylbenzenesulfonate
SMILESCCCC/C(OS(=O)(=O)c1ccc(C)cc1)=C(/C)[Se]c1ccccc1
InChIInChI=1S/C20H24O3SSe/c1-4-5-11-20(17(3)25-19-9-7-6-8-10-19)23-24(21,22)18-14-12-16(2)13-15-18/h6-10,12-15H,4-5,11H2,1-3H3/b20-17+
InChIKeyVEKXJQXKUVMKOG-LVZFUZTISA-N
XLogP4.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

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1-(4-methylphenyl)sulfonyloxydec-1-enyl 4-methylbenzenesulfonate
CID 135012880
CID 172832432
CID 172832432
(4-methylphenyl)sulfonyl 2-(decanoylamino)acetate
CID 175020107
5-(4-methylphenyl)sulfonyloxy-5-oxo-2-propylpentanoic acid
CID 174538474
methyl (2Z)-2-[(4-methylphenyl)sulfonyloxymethylidene]hexanoate
CID 173087347
(2R)-2-(4-methylphenyl)sulfonyloxyhexanoic acid
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2-oxononyl 4-methylbenzenesulfonate
CID 10519206

Frequently Asked Questions

What is the IUPAC name of [(E)-2-phenylselanylhept-2-en-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(E)-2-phenylselanylhept-2-en-3-yl] 4-methylbenzenesulfonate (CID 134932595) is [(E)-2-phenylselanylhept-2-en-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-2-phenylselanylhept-2-en-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(E)-2-phenylselanylhept-2-en-3-yl] 4-methylbenzenesulfonate is CCCC/C(OS(=O)(=O)c1ccc(C)cc1)=C(/C)[Se]c1ccccc1.
What is the InChIKey of [(E)-2-phenylselanylhept-2-en-3-yl] 4-methylbenzenesulfonate?
The InChIKey is VEKXJQXKUVMKOG-LVZFUZTISA-N. The full InChI is InChI=1S/C20H24O3SSe/c1-4-5-11-20(17(3)25-19-9-7-6-8-10-19)23-24(21,22)18-14-12-16(2)13-15-18/h6-10,12-15H,4-5,11H2,1-3H3/b20-17+.
What are the key properties of [(E)-2-phenylselanylhept-2-en-3-yl] 4-methylbenzenesulfonate?
[(E)-2-phenylselanylhept-2-en-3-yl] 4-methylbenzenesulfonate has a molecular weight of 423.44 g/mol, XLogP of 4.15, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-phenylselanylhept-2-en-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 134932595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).