1-methyl-4-[(E)-2-phenylselanyl-1-propoxyethenyl]sulfonylbenzene

C18H20O3SSe — CID 10916249

IUPAC1-methyl-4-[(E)-2-phenylselanyl-1-propoxyethenyl]sulfonylbenzene
SMILESCCCO/C(=C\[Se]c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H20O3SSe/c1-3-13-21-18(14-23-17-7-5-4-6-8-17)22(19,20)16-11-9-15(2)10-12-16/h4-12,14H,3,13H2,1-2H3/b18-14+
InChIKeyMNBZLQRCMCFAMQ-NBVRZTHBSA-N
MW395.38 g/mol
LogP3.02
Rot. Bonds7

About 1-methyl-4-[(E)-2-phenylselanyl-1-propoxyethenyl]sulfonylbenzene

1-methyl-4-[(E)-2-phenylselanyl-1-propoxyethenyl]sulfonylbenzene (PubChem CID 10916249) has the molecular formula C18H20O3SSe and a molecular weight of 395.38 g/mol. Its IUPAC name is 1-methyl-4-[(E)-2-phenylselanyl-1-propoxyethenyl]sulfonylbenzene.

Molecular Properties

Compound Name1-methyl-4-[(E)-2-phenylselanyl-1-propoxyethenyl]sulfonylbenzene
PubChem CID10916249
Molecular FormulaC18H20O3SSe
Molecular Weight395.38 g/mol
Exact Mass396.03
IUPAC Name1-methyl-4-[(E)-2-phenylselanyl-1-propoxyethenyl]sulfonylbenzene
SMILESCCCO/C(=C\[Se]c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H20O3SSe/c1-3-13-21-18(14-23-17-7-5-4-6-8-17)22(19,20)16-11-9-15(2)10-12-16/h4-12,14H,3,13H2,1-2H3/b18-14+
InChIKeyMNBZLQRCMCFAMQ-NBVRZTHBSA-N
XLogP3.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 53.02
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'}

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Related Compounds

Benzene, 1-methyl-4-(phenylsulfonyl)-
CID 69497
Benzene, 1,1'-sulfonylbis(4-methyl-
CID 69030
Ethylene glycol ditosylate
CID 228289
3-(4-Methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate
CID 230370
Ditosylmethane
CID 275690
1-Methyl-4-[2-(4-methylphenyl)sulfonylethenylsulfonyl]benzene
CID 284471
(4-Methylphenyl){3-[(4-methylphenyl)sulfonyl]propyl}dioxo-lambda~6~-sulfane
CID 1483198
1-Methylsulfanyl-4-[2-(4-methylsulfonylphenyl)-1-cyclopentenyl]benzene
CID 9924251
1-methyl-4-[(E)-2-phenylethenyl]sulfonylbenzene
CID 757561
1-Methyl-4-({3-[(4-methylphenyl)sulfonyl]-1-propenyl}sulfonyl)benzene
CID 997348
p,p'-Dicumylsulfone
CID 93843
Diethylene glycol ditosylate
CID 316659

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(E)-2-phenylselanyl-1-propoxyethenyl]sulfonylbenzene?
The IUPAC name of 1-methyl-4-[(E)-2-phenylselanyl-1-propoxyethenyl]sulfonylbenzene (CID 10916249) is 1-methyl-4-[(E)-2-phenylselanyl-1-propoxyethenyl]sulfonylbenzene.
What is the SMILES notation for 1-methyl-4-[(E)-2-phenylselanyl-1-propoxyethenyl]sulfonylbenzene?
The canonical SMILES for 1-methyl-4-[(E)-2-phenylselanyl-1-propoxyethenyl]sulfonylbenzene is CCCO/C(=C\[Se]c1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-[(E)-2-phenylselanyl-1-propoxyethenyl]sulfonylbenzene?
The InChIKey is MNBZLQRCMCFAMQ-NBVRZTHBSA-N. The full InChI is InChI=1S/C18H20O3SSe/c1-3-13-21-18(14-23-17-7-5-4-6-8-17)22(19,20)16-11-9-15(2)10-12-16/h4-12,14H,3,13H2,1-2H3/b18-14+.
What are the key properties of 1-methyl-4-[(E)-2-phenylselanyl-1-propoxyethenyl]sulfonylbenzene?
1-methyl-4-[(E)-2-phenylselanyl-1-propoxyethenyl]sulfonylbenzene has a molecular weight of 395.38 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(E)-2-phenylselanyl-1-propoxyethenyl]sulfonylbenzene is sourced from PubChem (CID 10916249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).