5,5-Dibenzyl-4-benzyloxy-oxathiole 2,2-dioxide

C24H22O4S — CID 25257676

IUPAC5,5-dibenzyl-4-phenylmethoxyoxathiole 2,2-dioxide
SMILESC1=CC=C(C=C1)CC2(C(=CS(=O)(=O)O2)OCC3=CC=CC=C3)CC4=CC=CC=C4
InChIInChI=1S/C24H22O4S/c25-29(26)19-23(27-18-22-14-8-3-9-15-22)24(28-29,16-20-10-4-1-5-11-20)17-21-12-6-2-7-13-21/h1-15,19H,16-18H2
InChIKeyBFXXIQBFCMYQEE-UHFFFAOYSA-N
MW406.50 g/mol
LogP4.60
Rot. Bonds7

About 5,5-Dibenzyl-4-benzyloxy-oxathiole 2,2-dioxide

5,5-Dibenzyl-4-benzyloxy-oxathiole 2,2-dioxide (PubChem CID 25257676) has the molecular formula C24H22O4S and a molecular weight of 406.50 g/mol. Its IUPAC name is 5,5-dibenzyl-4-phenylmethoxyoxathiole 2,2-dioxide.

Molecular Properties

Compound Name5,5-Dibenzyl-4-benzyloxy-oxathiole 2,2-dioxide
PubChem CID25257676
Molecular FormulaC24H22O4S
Molecular Weight406.50 g/mol
Exact Mass406.12
IUPAC Name5,5-dibenzyl-4-phenylmethoxyoxathiole 2,2-dioxide
SMILESC1=CC=C(C=C1)CC2(C(=CS(=O)(=O)O2)OCC3=CC=CC=C3)CC4=CC=CC=C4
InChIInChI=1S/C24H22O4S/c25-29(26)19-23(27-18-22-14-8-3-9-15-22)24(28-29,16-20-10-4-1-5-11-20)17-21-12-6-2-7-13-21/h1-15,19H,16-18H2
InChIKeyBFXXIQBFCMYQEE-UHFFFAOYSA-N
XLogP4.60
TPSA61.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity625

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-Dibenzyl-4-benzyloxy-oxathiole 2,2-dioxide?
The IUPAC name of 5,5-Dibenzyl-4-benzyloxy-oxathiole 2,2-dioxide (CID 25257676) is 5,5-dibenzyl-4-phenylmethoxyoxathiole 2,2-dioxide.
What is the SMILES notation for 5,5-Dibenzyl-4-benzyloxy-oxathiole 2,2-dioxide?
The canonical SMILES for 5,5-Dibenzyl-4-benzyloxy-oxathiole 2,2-dioxide is C1=CC=C(C=C1)CC2(C(=CS(=O)(=O)O2)OCC3=CC=CC=C3)CC4=CC=CC=C4.
What is the InChIKey of 5,5-Dibenzyl-4-benzyloxy-oxathiole 2,2-dioxide?
The InChIKey is BFXXIQBFCMYQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O4S/c25-29(26)19-23(27-18-22-14-8-3-9-15-22)24(28-29,16-20-10-4-1-5-11-20)17-21-12-6-2-7-13-21/h1-15,19H,16-18H2.
What are the key properties of 5,5-Dibenzyl-4-benzyloxy-oxathiole 2,2-dioxide?
5,5-Dibenzyl-4-benzyloxy-oxathiole 2,2-dioxide has a molecular weight of 406.50 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-Dibenzyl-4-benzyloxy-oxathiole 2,2-dioxide is sourced from PubChem (CID 25257676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).