1-methyl-4-(1-methylsulfonyl-2,3,3-triphenylprop-2-enyl)sulfonylbenzene

C29H26O4S2 — CID 11103130

IUPAC1-methyl-4-(1-methylsulfonyl-2,3,3-triphenylprop-2-enyl)sulfonylbenzene
SMILESCc1ccc(S(=O)(=O)C(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)S(C)(=O)=O)cc1
InChIInChI=1S/C29H26O4S2/c1-22-18-20-26(21-19-22)35(32,33)29(34(2,30)31)28(25-16-10-5-11-17-25)27(23-12-6-3-7-13-23)24-14-8-4-9-15-24/h3-21,29H,1-2H3
InChIKeyOOAWHZZPWQENDR-UHFFFAOYSA-N
MW502.66 g/mol
LogP5.80
Rot. Bonds7

About 1-methyl-4-(1-methylsulfonyl-2,3,3-triphenylprop-2-enyl)sulfonylbenzene

1-methyl-4-(1-methylsulfonyl-2,3,3-triphenylprop-2-enyl)sulfonylbenzene (PubChem CID 11103130) has the molecular formula C29H26O4S2 and a molecular weight of 502.66 g/mol. Its IUPAC name is 1-methyl-4-(1-methylsulfonyl-2,3,3-triphenylprop-2-enyl)sulfonylbenzene.

Molecular Properties

Compound Name1-methyl-4-(1-methylsulfonyl-2,3,3-triphenylprop-2-enyl)sulfonylbenzene
PubChem CID11103130
Molecular FormulaC29H26O4S2
Molecular Weight502.66 g/mol
Exact Mass502.13
IUPAC Name1-methyl-4-(1-methylsulfonyl-2,3,3-triphenylprop-2-enyl)sulfonylbenzene
SMILESCc1ccc(S(=O)(=O)C(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)S(C)(=O)=O)cc1
InChIInChI=1S/C29H26O4S2/c1-22-18-20-26(21-19-22)35(32,33)29(34(2,30)31)28(25-16-10-5-11-17-25)27(23-12-6-3-7-13-23)24-14-8-4-9-15-24/h3-21,29H,1-2H3
InChIKeyOOAWHZZPWQENDR-UHFFFAOYSA-N
XLogP5.80
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-(1,3,3-triphenylprop-2-enylsulfonyl)benzene
CID 19869938
1-methyl-4-[(1R)-3-methyl-1-phenylbut-2-enyl]sulfonylbenzene
CID 138985202
2-[1-(4-methylphenyl)sulfonylethylamino]-1-phenylethanone
CID 59806297
lithium;hydride;N-(4-methylphenyl)sulfonylbenzamide
CID 173095463
1-methyl-4-(4-phenylphenyl)sulfonylbenzene
CID 2801718
1-methyl-4-[4-(4-phenylphenyl)sulfonylphenyl]benzene
CID 58526721
3,3-dimethyl-1-(4-methylphenyl)sulfonyl-1-phenylsulfanylbutan-2-one
CID 15700556
azulene;4-methylbenzenesulfonic acid
CID 172756596
1-methyl-4-[(Z)-2-(4-methylphenyl)sulfonyl-1-phenylethenyl]benzene
CID 102129637
benzene;4-methylbenzenesulfonic acid
CID 22637252
N-[(Z)-3-iodo-1,2,3-triphenylprop-2-enyl]-4-methylbenzenesulfonamide
CID 10840704
1-[(benzyldisulfanyl)-phenylmethyl]sulfonyl-4-methylbenzene
CID 13397753

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(1-methylsulfonyl-2,3,3-triphenylprop-2-enyl)sulfonylbenzene?
The IUPAC name of 1-methyl-4-(1-methylsulfonyl-2,3,3-triphenylprop-2-enyl)sulfonylbenzene (CID 11103130) is 1-methyl-4-(1-methylsulfonyl-2,3,3-triphenylprop-2-enyl)sulfonylbenzene.
What is the SMILES notation for 1-methyl-4-(1-methylsulfonyl-2,3,3-triphenylprop-2-enyl)sulfonylbenzene?
The canonical SMILES for 1-methyl-4-(1-methylsulfonyl-2,3,3-triphenylprop-2-enyl)sulfonylbenzene is Cc1ccc(S(=O)(=O)C(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)S(C)(=O)=O)cc1.
What is the InChIKey of 1-methyl-4-(1-methylsulfonyl-2,3,3-triphenylprop-2-enyl)sulfonylbenzene?
The InChIKey is OOAWHZZPWQENDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26O4S2/c1-22-18-20-26(21-19-22)35(32,33)29(34(2,30)31)28(25-16-10-5-11-17-25)27(23-12-6-3-7-13-23)24-14-8-4-9-15-24/h3-21,29H,1-2H3.
What are the key properties of 1-methyl-4-(1-methylsulfonyl-2,3,3-triphenylprop-2-enyl)sulfonylbenzene?
1-methyl-4-(1-methylsulfonyl-2,3,3-triphenylprop-2-enyl)sulfonylbenzene has a molecular weight of 502.66 g/mol, XLogP of 5.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(1-methylsulfonyl-2,3,3-triphenylprop-2-enyl)sulfonylbenzene is sourced from PubChem (CID 11103130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).