5-benzyl-4-[(4-tert-butylphenyl)methoxy]-5-ethyloxathiole 2,2-dioxide

C23H28O4S — CID 25257440

IUPAC5-benzyl-4-[(4-tert-butylphenyl)methoxy]-5-ethyloxathiole 2,2-dioxide
SMILESCCC1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H28O4S/c1-5-23(15-18-9-7-6-8-10-18)21(17-28(24,25)27-23)26-16-19-11-13-20(14-12-19)22(2,3)4/h6-14,17H,5,15-16H2,1-4H3
InChIKeyDFKSUOYAFXDDPT-UHFFFAOYSA-N
MW400.54 g/mol
LogP5.09
Rot. Bonds6

About 5-benzyl-4-[(4-tert-butylphenyl)methoxy]-5-ethyloxathiole 2,2-dioxide

5-benzyl-4-[(4-tert-butylphenyl)methoxy]-5-ethyloxathiole 2,2-dioxide (PubChem CID 25257440) has the molecular formula C23H28O4S and a molecular weight of 400.54 g/mol. Its IUPAC name is 5-benzyl-4-[(4-tert-butylphenyl)methoxy]-5-ethyloxathiole 2,2-dioxide.

Molecular Properties

Compound Name5-benzyl-4-[(4-tert-butylphenyl)methoxy]-5-ethyloxathiole 2,2-dioxide
PubChem CID25257440
Molecular FormulaC23H28O4S
Molecular Weight400.54 g/mol
Exact Mass400.17
IUPAC Name5-benzyl-4-[(4-tert-butylphenyl)methoxy]-5-ethyloxathiole 2,2-dioxide
SMILESCCC1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H28O4S/c1-5-23(15-18-9-7-6-8-10-18)21(17-28(24,25)27-23)26-16-19-11-13-20(14-12-19)22(2,3)4/h6-14,17H,5,15-16H2,1-4H3
InChIKeyDFKSUOYAFXDDPT-UHFFFAOYSA-N
XLogP5.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.54
LogP ≤ 55.09
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-benzyl-4-[(4-tert-butylphenyl)methoxy]-5-ethyloxathiole 2,2-dioxide?
The IUPAC name of 5-benzyl-4-[(4-tert-butylphenyl)methoxy]-5-ethyloxathiole 2,2-dioxide (CID 25257440) is 5-benzyl-4-[(4-tert-butylphenyl)methoxy]-5-ethyloxathiole 2,2-dioxide.
What is the SMILES notation for 5-benzyl-4-[(4-tert-butylphenyl)methoxy]-5-ethyloxathiole 2,2-dioxide?
The canonical SMILES for 5-benzyl-4-[(4-tert-butylphenyl)methoxy]-5-ethyloxathiole 2,2-dioxide is CCC1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 5-benzyl-4-[(4-tert-butylphenyl)methoxy]-5-ethyloxathiole 2,2-dioxide?
The InChIKey is DFKSUOYAFXDDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O4S/c1-5-23(15-18-9-7-6-8-10-18)21(17-28(24,25)27-23)26-16-19-11-13-20(14-12-19)22(2,3)4/h6-14,17H,5,15-16H2,1-4H3.
What are the key properties of 5-benzyl-4-[(4-tert-butylphenyl)methoxy]-5-ethyloxathiole 2,2-dioxide?
5-benzyl-4-[(4-tert-butylphenyl)methoxy]-5-ethyloxathiole 2,2-dioxide has a molecular weight of 400.54 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-[(4-tert-butylphenyl)methoxy]-5-ethyloxathiole 2,2-dioxide is sourced from PubChem (CID 25257440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).