2-(4-fluorophenyl)-2-phenyl-5-(5-phenylpentyl)-1,3-oxathiolane

C26H27FOS — CID 157262610

IUPAC2-(4-fluorophenyl)-2-phenyl-5-(5-phenylpentyl)-1,3-oxathiolane
SMILESFc1ccc(C2(c3ccccc3)OC(CCCCCc3ccccc3)CS2)cc1
InChIInChI=1S/C26H27FOS/c27-24-18-16-23(17-19-24)26(22-13-7-3-8-14-22)28-25(20-29-26)15-9-2-6-12-21-10-4-1-5-11-21/h1,3-5,7-8,10-11,13-14,16-19,25H,2,6,9,12,15,20H2
InChIKeyAXQBYNMMHCYTLZ-UHFFFAOYSA-N
MW406.57 g/mol
LogP6.96
Rot. Bonds8

About 2-(4-fluorophenyl)-2-phenyl-5-(5-phenylpentyl)-1,3-oxathiolane

2-(4-fluorophenyl)-2-phenyl-5-(5-phenylpentyl)-1,3-oxathiolane (PubChem CID 157262610) has the molecular formula C26H27FOS and a molecular weight of 406.57 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-2-phenyl-5-(5-phenylpentyl)-1,3-oxathiolane.

Molecular Properties

Compound Name2-(4-fluorophenyl)-2-phenyl-5-(5-phenylpentyl)-1,3-oxathiolane
PubChem CID157262610
Molecular FormulaC26H27FOS
Molecular Weight406.57 g/mol
Exact Mass406.18
IUPAC Name2-(4-fluorophenyl)-2-phenyl-5-(5-phenylpentyl)-1,3-oxathiolane
SMILESFc1ccc(C2(c3ccccc3)OC(CCCCCc3ccccc3)CS2)cc1
InChIInChI=1S/C26H27FOS/c27-24-18-16-23(17-19-24)26(22-13-7-3-8-14-22)28-25(20-29-26)15-9-2-6-12-21-10-4-1-5-11-21/h1,3-5,7-8,10-11,13-14,16-19,25H,2,6,9,12,15,20H2
InChIKeyAXQBYNMMHCYTLZ-UHFFFAOYSA-N
XLogP6.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-2-phenyl-5-(5-phenylpentyl)-1,3-oxathiolane?
The IUPAC name of 2-(4-fluorophenyl)-2-phenyl-5-(5-phenylpentyl)-1,3-oxathiolane (CID 157262610) is 2-(4-fluorophenyl)-2-phenyl-5-(5-phenylpentyl)-1,3-oxathiolane.
What is the SMILES notation for 2-(4-fluorophenyl)-2-phenyl-5-(5-phenylpentyl)-1,3-oxathiolane?
The canonical SMILES for 2-(4-fluorophenyl)-2-phenyl-5-(5-phenylpentyl)-1,3-oxathiolane is Fc1ccc(C2(c3ccccc3)OC(CCCCCc3ccccc3)CS2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-2-phenyl-5-(5-phenylpentyl)-1,3-oxathiolane?
The InChIKey is AXQBYNMMHCYTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FOS/c27-24-18-16-23(17-19-24)26(22-13-7-3-8-14-22)28-25(20-29-26)15-9-2-6-12-21-10-4-1-5-11-21/h1,3-5,7-8,10-11,13-14,16-19,25H,2,6,9,12,15,20H2.
What are the key properties of 2-(4-fluorophenyl)-2-phenyl-5-(5-phenylpentyl)-1,3-oxathiolane?
2-(4-fluorophenyl)-2-phenyl-5-(5-phenylpentyl)-1,3-oxathiolane has a molecular weight of 406.57 g/mol, XLogP of 6.96, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-2-phenyl-5-(5-phenylpentyl)-1,3-oxathiolane is sourced from PubChem (CID 157262610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).