2-[2-(4-methylsulfonylphenyl)acetyl]-5-[2-[2-(4-methylsulfonylphenyl)acetyl]-1,3-dioxoinden-5-yl]oxyindene-1,3-dione

C36H26O11S2 — CID 177259712

IUPAC2-[2-(4-methylsulfonylphenyl)acetyl]-5-[2-[2-(4-methylsulfonylphenyl)acetyl]-1,3-dioxoinden-5-yl]oxyindene-1,3-dione
SMILESCS(=O)(=O)c1ccc(CC(=O)C2C(=O)c3ccc(Oc4ccc5c(c4)C(=O)C(C(=O)Cc4ccc(S(C)(=O)=O)cc4)C5=O)cc3C2=O)cc1
InChIInChI=1S/C36H26O11S2/c1-48(43,44)23-9-3-19(4-10-23)15-29(37)31-33(39)25-13-7-21(17-27(25)35(31)41)47-22-8-14-26-28(18-22)36(42)32(34(26)40)30(38)16-20-5-11-24(12-6-20)49(2,45)46/h3-14,17-18,31-32H,15-16H2,1-2H3
InChIKeyILVMEFITNJXSNR-UHFFFAOYSA-N
MW698.73 g/mol
LogP3.90
Rot. Bonds10

About 2-[2-(4-methylsulfonylphenyl)acetyl]-5-[2-[2-(4-methylsulfonylphenyl)acetyl]-1,3-dioxoinden-5-yl]oxyindene-1,3-dione

2-[2-(4-methylsulfonylphenyl)acetyl]-5-[2-[2-(4-methylsulfonylphenyl)acetyl]-1,3-dioxoinden-5-yl]oxyindene-1,3-dione (PubChem CID 177259712) has the molecular formula C36H26O11S2 and a molecular weight of 698.73 g/mol. Its IUPAC name is 2-[2-(4-methylsulfonylphenyl)acetyl]-5-[2-[2-(4-methylsulfonylphenyl)acetyl]-1,3-dioxoinden-5-yl]oxyindene-1,3-dione.

Molecular Properties

Compound Name2-[2-(4-methylsulfonylphenyl)acetyl]-5-[2-[2-(4-methylsulfonylphenyl)acetyl]-1,3-dioxoinden-5-yl]oxyindene-1,3-dione
PubChem CID177259712
Molecular FormulaC36H26O11S2
Molecular Weight698.73 g/mol
Exact Mass698.09
IUPAC Name2-[2-(4-methylsulfonylphenyl)acetyl]-5-[2-[2-(4-methylsulfonylphenyl)acetyl]-1,3-dioxoinden-5-yl]oxyindene-1,3-dione
SMILESCS(=O)(=O)c1ccc(CC(=O)C2C(=O)c3ccc(Oc4ccc5c(c4)C(=O)C(C(=O)Cc4ccc(S(C)(=O)=O)cc4)C5=O)cc3C2=O)cc1
InChIInChI=1S/C36H26O11S2/c1-48(43,44)23-9-3-19(4-10-23)15-29(37)31-33(39)25-13-7-21(17-27(25)35(31)41)47-22-8-14-26-28(18-22)36(42)32(34(26)40)30(38)16-20-5-11-24(12-6-20)49(2,45)46/h3-14,17-18,31-32H,15-16H2,1-2H3
InChIKeyILVMEFITNJXSNR-UHFFFAOYSA-N
XLogP3.90
TPSA179.93 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.73
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(3-methylsulfanylpropanoyl)-5-[2-(3-methylsulfanylpropanoyl)-1,3-dioxoinden-5-yl]oxyindene-1,3-dione
CID 163236718
2-(cyclopentanecarbonyl)-5-[2-(cyclopentanecarbonyl)-1,3-dioxoinden-5-yl]oxyindene-1,3-dione;2-(2-methoxyacetyl)-5-[2-(2-methoxyacetyl)-1,3-dioxoinden-5-yl]oxyindene-1,3-dione
CID 163236464
2-[[5-[2-(carboxymethylcarbamoyl)-1,3-dioxoinden-5-yl]oxy-1,3-dioxoindene-2-carbonyl]amino]acetic acid
CID 163236797
[4-(4-methylsulfonylphenoxy)phenyl]methanamine
CID 43806811
3-[5-[2-(2-carboxyacetyl)-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoinden-2-yl]-3-oxopropanoic acid
CID 163236637
methylsulfonyl 2-(4-methylsulfonylphenyl)acetate
CID 91440491
1-[3-(4-methylphenoxy)azetidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 118776593
1-methoxy-3-(4-methylsulfonylphenyl)propan-2-one
CID 63198660
N-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)acetamide
CID 41139632
1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)ethanone
CID 22350061
bis(4-methylsulfonylphenyl) carbonate
CID 139898896
N-(2-methyl-1,3-dioxoisoindol-5-yl)-2-(4-methylsulfonylphenyl)acetamide
CID 41139582

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylsulfonylphenyl)acetyl]-5-[2-[2-(4-methylsulfonylphenyl)acetyl]-1,3-dioxoinden-5-yl]oxyindene-1,3-dione?
The IUPAC name of 2-[2-(4-methylsulfonylphenyl)acetyl]-5-[2-[2-(4-methylsulfonylphenyl)acetyl]-1,3-dioxoinden-5-yl]oxyindene-1,3-dione (CID 177259712) is 2-[2-(4-methylsulfonylphenyl)acetyl]-5-[2-[2-(4-methylsulfonylphenyl)acetyl]-1,3-dioxoinden-5-yl]oxyindene-1,3-dione.
What is the SMILES notation for 2-[2-(4-methylsulfonylphenyl)acetyl]-5-[2-[2-(4-methylsulfonylphenyl)acetyl]-1,3-dioxoinden-5-yl]oxyindene-1,3-dione?
The canonical SMILES for 2-[2-(4-methylsulfonylphenyl)acetyl]-5-[2-[2-(4-methylsulfonylphenyl)acetyl]-1,3-dioxoinden-5-yl]oxyindene-1,3-dione is CS(=O)(=O)c1ccc(CC(=O)C2C(=O)c3ccc(Oc4ccc5c(c4)C(=O)C(C(=O)Cc4ccc(S(C)(=O)=O)cc4)C5=O)cc3C2=O)cc1.
What is the InChIKey of 2-[2-(4-methylsulfonylphenyl)acetyl]-5-[2-[2-(4-methylsulfonylphenyl)acetyl]-1,3-dioxoinden-5-yl]oxyindene-1,3-dione?
The InChIKey is ILVMEFITNJXSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26O11S2/c1-48(43,44)23-9-3-19(4-10-23)15-29(37)31-33(39)25-13-7-21(17-27(25)35(31)41)47-22-8-14-26-28(18-22)36(42)32(34(26)40)30(38)16-20-5-11-24(12-6-20)49(2,45)46/h3-14,17-18,31-32H,15-16H2,1-2H3.
What are the key properties of 2-[2-(4-methylsulfonylphenyl)acetyl]-5-[2-[2-(4-methylsulfonylphenyl)acetyl]-1,3-dioxoinden-5-yl]oxyindene-1,3-dione?
2-[2-(4-methylsulfonylphenyl)acetyl]-5-[2-[2-(4-methylsulfonylphenyl)acetyl]-1,3-dioxoinden-5-yl]oxyindene-1,3-dione has a molecular weight of 698.73 g/mol, XLogP of 3.90, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylsulfonylphenyl)acetyl]-5-[2-[2-(4-methylsulfonylphenyl)acetyl]-1,3-dioxoinden-5-yl]oxyindene-1,3-dione is sourced from PubChem (CID 177259712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).