1-methyl-4-(3-phenyl-2-phenylselanylprop-1-enyl)sulfonylbenzene

C22H20O2SSe — CID 175968194

IUPAC1-methyl-4-(3-phenyl-2-phenylselanylprop-1-enyl)sulfonylbenzene
SMILESCc1ccc(S(=O)(=O)C=C(Cc2ccccc2)[Se]c2ccccc2)cc1
InChIInChI=1S/C22H20O2SSe/c1-18-12-14-20(15-13-18)25(23,24)17-22(16-19-8-4-2-5-9-19)26-21-10-6-3-7-11-21/h2-15,17H,16H2,1H3
InChIKeyXHHLYXKQJCSEJG-UHFFFAOYSA-N
MW427.43 g/mol
LogP3.88
Rot. Bonds6

About 1-methyl-4-(3-phenyl-2-phenylselanylprop-1-enyl)sulfonylbenzene

1-methyl-4-(3-phenyl-2-phenylselanylprop-1-enyl)sulfonylbenzene (PubChem CID 175968194) has the molecular formula C22H20O2SSe and a molecular weight of 427.43 g/mol. Its IUPAC name is 1-methyl-4-(3-phenyl-2-phenylselanylprop-1-enyl)sulfonylbenzene.

Molecular Properties

Compound Name1-methyl-4-(3-phenyl-2-phenylselanylprop-1-enyl)sulfonylbenzene
PubChem CID175968194
Molecular FormulaC22H20O2SSe
Molecular Weight427.43 g/mol
Exact Mass428.03
IUPAC Name1-methyl-4-(3-phenyl-2-phenylselanylprop-1-enyl)sulfonylbenzene
SMILESCc1ccc(S(=O)(=O)C=C(Cc2ccccc2)[Se]c2ccccc2)cc1
InChIInChI=1S/C22H20O2SSe/c1-18-12-14-20(15-13-18)25(23,24)17-22(16-19-8-4-2-5-9-19)26-21-10-6-3-7-11-21/h2-15,17H,16H2,1H3
InChIKeyXHHLYXKQJCSEJG-UHFFFAOYSA-N
XLogP3.88
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-methyl-4-[(Z)-3-methyl-4-phenylbut-2-enyl]sulfonylbenzene
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(E)-N-methyl-2-(4-methylphenyl)sulfonyl-1-phenylethenamine
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(1Z,3E)-1-(4-methylphenyl)sulfonyl-4-phenylbuta-1,3-dien-2-olate
CID 134098337
(E)-1-(benzenesulfonyl)-N,N-diethyl-3-phenylprop-1-en-2-amine
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benzene;4-methylbenzenesulfonic acid
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CID 101475370

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(3-phenyl-2-phenylselanylprop-1-enyl)sulfonylbenzene?
The IUPAC name of 1-methyl-4-(3-phenyl-2-phenylselanylprop-1-enyl)sulfonylbenzene (CID 175968194) is 1-methyl-4-(3-phenyl-2-phenylselanylprop-1-enyl)sulfonylbenzene.
What is the SMILES notation for 1-methyl-4-(3-phenyl-2-phenylselanylprop-1-enyl)sulfonylbenzene?
The canonical SMILES for 1-methyl-4-(3-phenyl-2-phenylselanylprop-1-enyl)sulfonylbenzene is Cc1ccc(S(=O)(=O)C=C(Cc2ccccc2)[Se]c2ccccc2)cc1.
What is the InChIKey of 1-methyl-4-(3-phenyl-2-phenylselanylprop-1-enyl)sulfonylbenzene?
The InChIKey is XHHLYXKQJCSEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O2SSe/c1-18-12-14-20(15-13-18)25(23,24)17-22(16-19-8-4-2-5-9-19)26-21-10-6-3-7-11-21/h2-15,17H,16H2,1H3.
What are the key properties of 1-methyl-4-(3-phenyl-2-phenylselanylprop-1-enyl)sulfonylbenzene?
1-methyl-4-(3-phenyl-2-phenylselanylprop-1-enyl)sulfonylbenzene has a molecular weight of 427.43 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(3-phenyl-2-phenylselanylprop-1-enyl)sulfonylbenzene is sourced from PubChem (CID 175968194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).