4-benzhydryloxy-5-benzyl-5-ethyloxathiole 2,2-dioxide

C25H24O4S — CID 25257205

IUPAC4-benzhydryloxy-5-benzyl-5-ethyloxathiole 2,2-dioxide
SMILESCCC1(Cc2ccccc2)OS(=O)(=O)C=C1OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H24O4S/c1-2-25(18-20-12-6-3-7-13-20)23(19-30(26,27)29-25)28-24(21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,19,24H,2,18H2,1H3
InChIKeyPCIHOKWKHOCPFU-UHFFFAOYSA-N
MW420.53 g/mol
LogP5.39
Rot. Bonds7

About 4-benzhydryloxy-5-benzyl-5-ethyloxathiole 2,2-dioxide

4-benzhydryloxy-5-benzyl-5-ethyloxathiole 2,2-dioxide (PubChem CID 25257205) has the molecular formula C25H24O4S and a molecular weight of 420.53 g/mol. Its IUPAC name is 4-benzhydryloxy-5-benzyl-5-ethyloxathiole 2,2-dioxide.

Molecular Properties

Compound Name4-benzhydryloxy-5-benzyl-5-ethyloxathiole 2,2-dioxide
PubChem CID25257205
Molecular FormulaC25H24O4S
Molecular Weight420.53 g/mol
Exact Mass420.14
IUPAC Name4-benzhydryloxy-5-benzyl-5-ethyloxathiole 2,2-dioxide
SMILESCCC1(Cc2ccccc2)OS(=O)(=O)C=C1OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H24O4S/c1-2-25(18-20-12-6-3-7-13-20)23(19-30(26,27)29-25)28-24(21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,19,24H,2,18H2,1H3
InChIKeyPCIHOKWKHOCPFU-UHFFFAOYSA-N
XLogP5.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 55.39
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 4-benzhydryloxy-5-benzyl-5-ethyloxathiole 2,2-dioxide?
The IUPAC name of 4-benzhydryloxy-5-benzyl-5-ethyloxathiole 2,2-dioxide (CID 25257205) is 4-benzhydryloxy-5-benzyl-5-ethyloxathiole 2,2-dioxide.
What is the SMILES notation for 4-benzhydryloxy-5-benzyl-5-ethyloxathiole 2,2-dioxide?
The canonical SMILES for 4-benzhydryloxy-5-benzyl-5-ethyloxathiole 2,2-dioxide is CCC1(Cc2ccccc2)OS(=O)(=O)C=C1OC(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-benzhydryloxy-5-benzyl-5-ethyloxathiole 2,2-dioxide?
The InChIKey is PCIHOKWKHOCPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O4S/c1-2-25(18-20-12-6-3-7-13-20)23(19-30(26,27)29-25)28-24(21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,19,24H,2,18H2,1H3.
What are the key properties of 4-benzhydryloxy-5-benzyl-5-ethyloxathiole 2,2-dioxide?
4-benzhydryloxy-5-benzyl-5-ethyloxathiole 2,2-dioxide has a molecular weight of 420.53 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzhydryloxy-5-benzyl-5-ethyloxathiole 2,2-dioxide is sourced from PubChem (CID 25257205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).