5-benzyl-4-phenylmethoxy-5-propan-2-yloxathiole 2,2-dioxide

C20H22O4S — CID 25256976

IUPAC5-benzyl-4-phenylmethoxy-5-propan-2-yloxathiole 2,2-dioxide
SMILESCC(C)C1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccccc1
InChIInChI=1S/C20H22O4S/c1-16(2)20(13-17-9-5-3-6-10-17)19(15-25(21,22)24-20)23-14-18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3
InChIKeyPIWONMOUARYCEN-UHFFFAOYSA-N
MW358.46 g/mol
LogP4.04
Rot. Bonds6

About 5-benzyl-4-phenylmethoxy-5-propan-2-yloxathiole 2,2-dioxide

5-benzyl-4-phenylmethoxy-5-propan-2-yloxathiole 2,2-dioxide (PubChem CID 25256976) has the molecular formula C20H22O4S and a molecular weight of 358.46 g/mol. Its IUPAC name is 5-benzyl-4-phenylmethoxy-5-propan-2-yloxathiole 2,2-dioxide.

Molecular Properties

Compound Name5-benzyl-4-phenylmethoxy-5-propan-2-yloxathiole 2,2-dioxide
PubChem CID25256976
Molecular FormulaC20H22O4S
Molecular Weight358.46 g/mol
Exact Mass358.12
IUPAC Name5-benzyl-4-phenylmethoxy-5-propan-2-yloxathiole 2,2-dioxide
SMILESCC(C)C1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccccc1
InChIInChI=1S/C20H22O4S/c1-16(2)20(13-17-9-5-3-6-10-17)19(15-25(21,22)24-20)23-14-18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3
InChIKeyPIWONMOUARYCEN-UHFFFAOYSA-N
XLogP4.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 54.04
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-phenylmethoxy-5-propan-2-yloxathiole 2,2-dioxide?
The IUPAC name of 5-benzyl-4-phenylmethoxy-5-propan-2-yloxathiole 2,2-dioxide (CID 25256976) is 5-benzyl-4-phenylmethoxy-5-propan-2-yloxathiole 2,2-dioxide.
What is the SMILES notation for 5-benzyl-4-phenylmethoxy-5-propan-2-yloxathiole 2,2-dioxide?
The canonical SMILES for 5-benzyl-4-phenylmethoxy-5-propan-2-yloxathiole 2,2-dioxide is CC(C)C1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccccc1.
What is the InChIKey of 5-benzyl-4-phenylmethoxy-5-propan-2-yloxathiole 2,2-dioxide?
The InChIKey is PIWONMOUARYCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4S/c1-16(2)20(13-17-9-5-3-6-10-17)19(15-25(21,22)24-20)23-14-18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3.
What are the key properties of 5-benzyl-4-phenylmethoxy-5-propan-2-yloxathiole 2,2-dioxide?
5-benzyl-4-phenylmethoxy-5-propan-2-yloxathiole 2,2-dioxide has a molecular weight of 358.46 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-phenylmethoxy-5-propan-2-yloxathiole 2,2-dioxide is sourced from PubChem (CID 25256976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).