[1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)ethenyl] 2-(4-methylsulfonylphenyl)acetate

C25H24O6S2 — CID 134864134

IUPAC[1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)ethenyl] 2-(4-methylsulfonylphenyl)acetate
SMILESCc1ccc(C(=Cc2ccc(S(C)(=O)=O)cc2)OC(=O)Cc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C25H24O6S2/c1-18-4-10-21(11-5-18)24(16-19-6-12-22(13-7-19)32(2,27)28)31-25(26)17-20-8-14-23(15-9-20)33(3,29)30/h4-16H,17H2,1-3H3
InChIKeyDLFVIQOEVQCDNH-UHFFFAOYSA-N
MW484.60 g/mol
LogP4.09
Rot. Bonds7

About [1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)ethenyl] 2-(4-methylsulfonylphenyl)acetate

[1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)ethenyl] 2-(4-methylsulfonylphenyl)acetate (PubChem CID 134864134) has the molecular formula C25H24O6S2 and a molecular weight of 484.60 g/mol. Its IUPAC name is [1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)ethenyl] 2-(4-methylsulfonylphenyl)acetate.

Molecular Properties

Compound Name[1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)ethenyl] 2-(4-methylsulfonylphenyl)acetate
PubChem CID134864134
Molecular FormulaC25H24O6S2
Molecular Weight484.60 g/mol
Exact Mass484.10
IUPAC Name[1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)ethenyl] 2-(4-methylsulfonylphenyl)acetate
SMILESCc1ccc(C(=Cc2ccc(S(C)(=O)=O)cc2)OC(=O)Cc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C25H24O6S2/c1-18-4-10-21(11-5-18)24(16-19-6-12-22(13-7-19)32(2,27)28)31-25(26)17-20-8-14-23(15-9-20)33(3,29)30/h4-16H,17H2,1-3H3
InChIKeyDLFVIQOEVQCDNH-UHFFFAOYSA-N
XLogP4.09
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)ethenyl] 2-(4-methylsulfonylphenyl)acetate?
The IUPAC name of [1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)ethenyl] 2-(4-methylsulfonylphenyl)acetate (CID 134864134) is [1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)ethenyl] 2-(4-methylsulfonylphenyl)acetate.
What is the SMILES notation for [1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)ethenyl] 2-(4-methylsulfonylphenyl)acetate?
The canonical SMILES for [1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)ethenyl] 2-(4-methylsulfonylphenyl)acetate is Cc1ccc(C(=Cc2ccc(S(C)(=O)=O)cc2)OC(=O)Cc2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of [1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)ethenyl] 2-(4-methylsulfonylphenyl)acetate?
The InChIKey is DLFVIQOEVQCDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O6S2/c1-18-4-10-21(11-5-18)24(16-19-6-12-22(13-7-19)32(2,27)28)31-25(26)17-20-8-14-23(15-9-20)33(3,29)30/h4-16H,17H2,1-3H3.
What are the key properties of [1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)ethenyl] 2-(4-methylsulfonylphenyl)acetate?
[1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)ethenyl] 2-(4-methylsulfonylphenyl)acetate has a molecular weight of 484.60 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)ethenyl] 2-(4-methylsulfonylphenyl)acetate is sourced from PubChem (CID 134864134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).