dibenzyl dibenzothiophene-5,5-dicarboxylate

C28H22O4S — CID 134186146

IUPACdibenzyl dibenzothiophene-5,5-dicarboxylate
SMILESO=C(OCc1ccccc1)S1(C(=O)OCc2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C28H22O4S/c29-27(31-19-21-11-3-1-4-12-21)33(28(30)32-20-22-13-5-2-6-14-22)25-17-9-7-15-23(25)24-16-8-10-18-26(24)33/h1-18H,19-20H2
InChIKeyNSWBNYFTWMQWCV-UHFFFAOYSA-N
MW454.55 g/mol
LogP7.56
Rot. Bonds4

About dibenzyl dibenzothiophene-5,5-dicarboxylate

dibenzyl dibenzothiophene-5,5-dicarboxylate (PubChem CID 134186146) has the molecular formula C28H22O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is dibenzyl dibenzothiophene-5,5-dicarboxylate.

Molecular Properties

Compound Namedibenzyl dibenzothiophene-5,5-dicarboxylate
PubChem CID134186146
Molecular FormulaC28H22O4S
Molecular Weight454.55 g/mol
Exact Mass454.12
IUPAC Namedibenzyl dibenzothiophene-5,5-dicarboxylate
SMILESO=C(OCc1ccccc1)S1(C(=O)OCc2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C28H22O4S/c29-27(31-19-21-11-3-1-4-12-21)33(28(30)32-20-22-13-5-2-6-14-22)25-17-9-7-15-23(25)24-16-8-10-18-26(24)33/h1-18H,19-20H2
InChIKeyNSWBNYFTWMQWCV-UHFFFAOYSA-N
XLogP7.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.55
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dibenzyl dibenzothiophene-5,5-dicarboxylate?
The IUPAC name of dibenzyl dibenzothiophene-5,5-dicarboxylate (CID 134186146) is dibenzyl dibenzothiophene-5,5-dicarboxylate.
What is the SMILES notation for dibenzyl dibenzothiophene-5,5-dicarboxylate?
The canonical SMILES for dibenzyl dibenzothiophene-5,5-dicarboxylate is O=C(OCc1ccccc1)S1(C(=O)OCc2ccccc2)c2ccccc2-c2ccccc21.
What is the InChIKey of dibenzyl dibenzothiophene-5,5-dicarboxylate?
The InChIKey is NSWBNYFTWMQWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O4S/c29-27(31-19-21-11-3-1-4-12-21)33(28(30)32-20-22-13-5-2-6-14-22)25-17-9-7-15-23(25)24-16-8-10-18-26(24)33/h1-18H,19-20H2.
What are the key properties of dibenzyl dibenzothiophene-5,5-dicarboxylate?
dibenzyl dibenzothiophene-5,5-dicarboxylate has a molecular weight of 454.55 g/mol, XLogP of 7.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl dibenzothiophene-5,5-dicarboxylate is sourced from PubChem (CID 134186146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).