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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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).