1-methyl-4-[(Z)-1-phenyl-2-phenylselanylethenyl]sulfonylbenzene

C21H18O2SSe — CID 134936070

IUPAC1-methyl-4-[(Z)-1-phenyl-2-phenylselanylethenyl]sulfonylbenzene
SMILESCc1ccc(S(=O)(=O)/C(=C\[Se]c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H18O2SSe/c1-17-12-14-19(15-13-17)24(22,23)21(18-8-4-2-5-9-18)16-25-20-10-6-3-7-11-20/h2-16H,1H3/b21-16-
InChIKeyFGJBBFWTIUEOIO-PGMHBOJBSA-N
MW413.40 g/mol
LogP3.80
Rot. Bonds5

About 1-methyl-4-[(Z)-1-phenyl-2-phenylselanylethenyl]sulfonylbenzene

1-methyl-4-[(Z)-1-phenyl-2-phenylselanylethenyl]sulfonylbenzene (PubChem CID 134936070) has the molecular formula C21H18O2SSe and a molecular weight of 413.40 g/mol. Its IUPAC name is 1-methyl-4-[(Z)-1-phenyl-2-phenylselanylethenyl]sulfonylbenzene.

Molecular Properties

Compound Name1-methyl-4-[(Z)-1-phenyl-2-phenylselanylethenyl]sulfonylbenzene
PubChem CID134936070
Molecular FormulaC21H18O2SSe
Molecular Weight413.40 g/mol
Exact Mass414.02
IUPAC Name1-methyl-4-[(Z)-1-phenyl-2-phenylselanylethenyl]sulfonylbenzene
SMILESCc1ccc(S(=O)(=O)/C(=C\[Se]c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H18O2SSe/c1-17-12-14-19(15-13-17)24(22,23)21(18-8-4-2-5-9-18)16-25-20-10-6-3-7-11-20/h2-16H,1H3/b21-16-
InChIKeyFGJBBFWTIUEOIO-PGMHBOJBSA-N
XLogP3.80
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 53.80
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

[(Z)-2-(4-methylphenyl)sulfonyl-2-phenylethenyl] N,N-dimethylcarbamodithioate
CID 10595768
1-methyl-4-[(Z)-2-(4-methylphenyl)sulfonyl-1-phenylethenyl]benzene
CID 102129637
(E)-N-methyl-2-(4-methylphenyl)sulfonyl-1-phenylethenamine
CID 24972823
N-[(E)-2-chloro-1-(4-methylphenyl)sulfonylethenyl]benzamide
CID 2134372
1-(1-chloro-2-phenylethenyl)sulfonyl-4-methylbenzene
CID 819514
N-(benzenesulfonyl)-N-[(E)-1-(2,4-dimethylphenyl)-2-phenylselanylethenyl]benzenesulfonamide
CID 132522180
(Z)-3-methyl-2-(4-methylphenyl)sulfonyl-1-phenyl-1-phenylselanylhex-1-en-3-ol
CID 11005584
1-methyl-4-(3-phenyl-2-phenylselanylprop-1-enyl)sulfonylbenzene
CID 175968194
1-methyl-4-[(Z)-2-phenyl-2-phenyltellanylethenyl]sulfonylbenzene
CID 10671713
benzene;4-methylbenzenesulfonic acid
CID 22637252
1,3-bis(benzenesulfonyl)-5-(4-methylphenyl)sulfonylbenzene
CID 147906437
4-methyl-N,N-diphenacylbenzenesulfonamide
CID 13015122

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(Z)-1-phenyl-2-phenylselanylethenyl]sulfonylbenzene?
The IUPAC name of 1-methyl-4-[(Z)-1-phenyl-2-phenylselanylethenyl]sulfonylbenzene (CID 134936070) is 1-methyl-4-[(Z)-1-phenyl-2-phenylselanylethenyl]sulfonylbenzene.
What is the SMILES notation for 1-methyl-4-[(Z)-1-phenyl-2-phenylselanylethenyl]sulfonylbenzene?
The canonical SMILES for 1-methyl-4-[(Z)-1-phenyl-2-phenylselanylethenyl]sulfonylbenzene is Cc1ccc(S(=O)(=O)/C(=C\[Se]c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-methyl-4-[(Z)-1-phenyl-2-phenylselanylethenyl]sulfonylbenzene?
The InChIKey is FGJBBFWTIUEOIO-PGMHBOJBSA-N. The full InChI is InChI=1S/C21H18O2SSe/c1-17-12-14-19(15-13-17)24(22,23)21(18-8-4-2-5-9-18)16-25-20-10-6-3-7-11-20/h2-16H,1H3/b21-16-.
What are the key properties of 1-methyl-4-[(Z)-1-phenyl-2-phenylselanylethenyl]sulfonylbenzene?
1-methyl-4-[(Z)-1-phenyl-2-phenylselanylethenyl]sulfonylbenzene has a molecular weight of 413.40 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(Z)-1-phenyl-2-phenylselanylethenyl]sulfonylbenzene is sourced from PubChem (CID 134936070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).