5-benzyl-5-ethyl-4-[(4-methoxyphenyl)methoxy]oxathiole 2,2-dioxide

C20H22O5S — CID 25257895

IUPAC5-benzyl-5-ethyl-4-[(4-methoxyphenyl)methoxy]oxathiole 2,2-dioxide
SMILESCCC1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccc(OC)cc1
InChIInChI=1S/C20H22O5S/c1-3-20(13-16-7-5-4-6-8-16)19(15-26(21,22)25-20)24-14-17-9-11-18(23-2)12-10-17/h4-12,15H,3,13-14H2,1-2H3
InChIKeyVEAXFFYRZVYQGC-UHFFFAOYSA-N
MW374.46 g/mol
LogP3.80
Rot. Bonds7

About 5-benzyl-5-ethyl-4-[(4-methoxyphenyl)methoxy]oxathiole 2,2-dioxide

5-benzyl-5-ethyl-4-[(4-methoxyphenyl)methoxy]oxathiole 2,2-dioxide (PubChem CID 25257895) has the molecular formula C20H22O5S and a molecular weight of 374.46 g/mol. Its IUPAC name is 5-benzyl-5-ethyl-4-[(4-methoxyphenyl)methoxy]oxathiole 2,2-dioxide.

Molecular Properties

Compound Name5-benzyl-5-ethyl-4-[(4-methoxyphenyl)methoxy]oxathiole 2,2-dioxide
PubChem CID25257895
Molecular FormulaC20H22O5S
Molecular Weight374.46 g/mol
Exact Mass374.12
IUPAC Name5-benzyl-5-ethyl-4-[(4-methoxyphenyl)methoxy]oxathiole 2,2-dioxide
SMILESCCC1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccc(OC)cc1
InChIInChI=1S/C20H22O5S/c1-3-20(13-16-7-5-4-6-8-16)19(15-26(21,22)25-20)24-14-17-9-11-18(23-2)12-10-17/h4-12,15H,3,13-14H2,1-2H3
InChIKeyVEAXFFYRZVYQGC-UHFFFAOYSA-N
XLogP3.80
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-5-ethyl-4-[(4-methoxyphenyl)methoxy]oxathiole 2,2-dioxide?
The IUPAC name of 5-benzyl-5-ethyl-4-[(4-methoxyphenyl)methoxy]oxathiole 2,2-dioxide (CID 25257895) is 5-benzyl-5-ethyl-4-[(4-methoxyphenyl)methoxy]oxathiole 2,2-dioxide.
What is the SMILES notation for 5-benzyl-5-ethyl-4-[(4-methoxyphenyl)methoxy]oxathiole 2,2-dioxide?
The canonical SMILES for 5-benzyl-5-ethyl-4-[(4-methoxyphenyl)methoxy]oxathiole 2,2-dioxide is CCC1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccc(OC)cc1.
What is the InChIKey of 5-benzyl-5-ethyl-4-[(4-methoxyphenyl)methoxy]oxathiole 2,2-dioxide?
The InChIKey is VEAXFFYRZVYQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O5S/c1-3-20(13-16-7-5-4-6-8-16)19(15-26(21,22)25-20)24-14-17-9-11-18(23-2)12-10-17/h4-12,15H,3,13-14H2,1-2H3.
What are the key properties of 5-benzyl-5-ethyl-4-[(4-methoxyphenyl)methoxy]oxathiole 2,2-dioxide?
5-benzyl-5-ethyl-4-[(4-methoxyphenyl)methoxy]oxathiole 2,2-dioxide has a molecular weight of 374.46 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-5-ethyl-4-[(4-methoxyphenyl)methoxy]oxathiole 2,2-dioxide is sourced from PubChem (CID 25257895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).