5-benzyl-4-[(3-chlorophenyl)methoxy]-5-ethyloxathiole 2,2-dioxide

C19H19ClO4S — CID 25257441

IUPAC5-benzyl-4-[(3-chlorophenyl)methoxy]-5-ethyloxathiole 2,2-dioxide
SMILESCCC1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1cccc(Cl)c1
InChIInChI=1S/C19H19ClO4S/c1-2-19(12-15-7-4-3-5-8-15)18(14-25(21,22)24-19)23-13-16-9-6-10-17(20)11-16/h3-11,14H,2,12-13H2,1H3
InChIKeyDMFXETCZYXGKMG-UHFFFAOYSA-N
MW378.88 g/mol
LogP4.45
Rot. Bonds6

About 5-benzyl-4-[(3-chlorophenyl)methoxy]-5-ethyloxathiole 2,2-dioxide

5-benzyl-4-[(3-chlorophenyl)methoxy]-5-ethyloxathiole 2,2-dioxide (PubChem CID 25257441) has the molecular formula C19H19ClO4S and a molecular weight of 378.88 g/mol. Its IUPAC name is 5-benzyl-4-[(3-chlorophenyl)methoxy]-5-ethyloxathiole 2,2-dioxide.

Molecular Properties

Compound Name5-benzyl-4-[(3-chlorophenyl)methoxy]-5-ethyloxathiole 2,2-dioxide
PubChem CID25257441
Molecular FormulaC19H19ClO4S
Molecular Weight378.88 g/mol
Exact Mass378.07
IUPAC Name5-benzyl-4-[(3-chlorophenyl)methoxy]-5-ethyloxathiole 2,2-dioxide
SMILESCCC1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1cccc(Cl)c1
InChIInChI=1S/C19H19ClO4S/c1-2-19(12-15-7-4-3-5-8-15)18(14-25(21,22)24-19)23-13-16-9-6-10-17(20)11-16/h3-11,14H,2,12-13H2,1H3
InChIKeyDMFXETCZYXGKMG-UHFFFAOYSA-N
XLogP4.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 54.45
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-[(3-chlorophenyl)methoxy]-5-ethyloxathiole 2,2-dioxide?
The IUPAC name of 5-benzyl-4-[(3-chlorophenyl)methoxy]-5-ethyloxathiole 2,2-dioxide (CID 25257441) is 5-benzyl-4-[(3-chlorophenyl)methoxy]-5-ethyloxathiole 2,2-dioxide.
What is the SMILES notation for 5-benzyl-4-[(3-chlorophenyl)methoxy]-5-ethyloxathiole 2,2-dioxide?
The canonical SMILES for 5-benzyl-4-[(3-chlorophenyl)methoxy]-5-ethyloxathiole 2,2-dioxide is CCC1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1cccc(Cl)c1.
What is the InChIKey of 5-benzyl-4-[(3-chlorophenyl)methoxy]-5-ethyloxathiole 2,2-dioxide?
The InChIKey is DMFXETCZYXGKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO4S/c1-2-19(12-15-7-4-3-5-8-15)18(14-25(21,22)24-19)23-13-16-9-6-10-17(20)11-16/h3-11,14H,2,12-13H2,1H3.
What are the key properties of 5-benzyl-4-[(3-chlorophenyl)methoxy]-5-ethyloxathiole 2,2-dioxide?
5-benzyl-4-[(3-chlorophenyl)methoxy]-5-ethyloxathiole 2,2-dioxide has a molecular weight of 378.88 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-[(3-chlorophenyl)methoxy]-5-ethyloxathiole 2,2-dioxide is sourced from PubChem (CID 25257441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).