5-benzyl-5-methyl-4-phenylmethoxyoxathiole 2,2-dioxide

C18H18O4S — CID 25258114

IUPAC5-benzyl-5-methyl-4-phenylmethoxyoxathiole 2,2-dioxide
SMILESCC1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccccc1
InChIInChI=1S/C18H18O4S/c1-18(12-15-8-4-2-5-9-15)17(14-23(19,20)22-18)21-13-16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3
InChIKeyARIVJJXBYQCJFK-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.41
Rot. Bonds5

About 5-benzyl-5-methyl-4-phenylmethoxyoxathiole 2,2-dioxide

5-benzyl-5-methyl-4-phenylmethoxyoxathiole 2,2-dioxide (PubChem CID 25258114) has the molecular formula C18H18O4S and a molecular weight of 330.41 g/mol. Its IUPAC name is 5-benzyl-5-methyl-4-phenylmethoxyoxathiole 2,2-dioxide.

Molecular Properties

Compound Name5-benzyl-5-methyl-4-phenylmethoxyoxathiole 2,2-dioxide
PubChem CID25258114
Molecular FormulaC18H18O4S
Molecular Weight330.41 g/mol
Exact Mass330.09
IUPAC Name5-benzyl-5-methyl-4-phenylmethoxyoxathiole 2,2-dioxide
SMILESCC1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccccc1
InChIInChI=1S/C18H18O4S/c1-18(12-15-8-4-2-5-9-15)17(14-23(19,20)22-18)21-13-16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3
InChIKeyARIVJJXBYQCJFK-UHFFFAOYSA-N
XLogP3.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.41
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-5-methyl-4-phenylmethoxyoxathiole 2,2-dioxide?
The IUPAC name of 5-benzyl-5-methyl-4-phenylmethoxyoxathiole 2,2-dioxide (CID 25258114) is 5-benzyl-5-methyl-4-phenylmethoxyoxathiole 2,2-dioxide.
What is the SMILES notation for 5-benzyl-5-methyl-4-phenylmethoxyoxathiole 2,2-dioxide?
The canonical SMILES for 5-benzyl-5-methyl-4-phenylmethoxyoxathiole 2,2-dioxide is CC1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccccc1.
What is the InChIKey of 5-benzyl-5-methyl-4-phenylmethoxyoxathiole 2,2-dioxide?
The InChIKey is ARIVJJXBYQCJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4S/c1-18(12-15-8-4-2-5-9-15)17(14-23(19,20)22-18)21-13-16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3.
What are the key properties of 5-benzyl-5-methyl-4-phenylmethoxyoxathiole 2,2-dioxide?
5-benzyl-5-methyl-4-phenylmethoxyoxathiole 2,2-dioxide has a molecular weight of 330.41 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-5-methyl-4-phenylmethoxyoxathiole 2,2-dioxide is sourced from PubChem (CID 25258114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).