2-[(2-oxo-1,3-benzoxathiol-6-yl)oxy]benzaldehyde

C14H8O4S — CID 28603862

IUPAC2-[(2-oxo-1,3-benzoxathiol-6-yl)oxy]benzaldehyde
SMILESO=Cc1ccccc1Oc1ccc2sc(=O)oc2c1
InChIInChI=1S/C14H8O4S/c15-8-9-3-1-2-4-11(9)17-10-5-6-13-12(7-10)18-14(16)19-13/h1-8H
InChIKeyYQDMEIITOBEDDS-UHFFFAOYSA-N
MW272.28 g/mol
LogP3.46
Rot. Bonds3

About 2-[(2-oxo-1,3-benzoxathiol-6-yl)oxy]benzaldehyde

2-[(2-oxo-1,3-benzoxathiol-6-yl)oxy]benzaldehyde (PubChem CID 28603862) has the molecular formula C14H8O4S and a molecular weight of 272.28 g/mol. Its IUPAC name is 2-[(2-oxo-1,3-benzoxathiol-6-yl)oxy]benzaldehyde.

Molecular Properties

Compound Name2-[(2-oxo-1,3-benzoxathiol-6-yl)oxy]benzaldehyde
PubChem CID28603862
Molecular FormulaC14H8O4S
Molecular Weight272.28 g/mol
Exact Mass272.01
IUPAC Name2-[(2-oxo-1,3-benzoxathiol-6-yl)oxy]benzaldehyde
SMILESO=Cc1ccccc1Oc1ccc2sc(=O)oc2c1
InChIInChI=1S/C14H8O4S/c15-8-9-3-1-2-4-11(9)17-10-5-6-13-12(7-10)18-14(16)19-13/h1-8H
InChIKeyYQDMEIITOBEDDS-UHFFFAOYSA-N
XLogP3.46
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(2-oxo-1,3-benzoxathiol-6-yl)oxy]benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-oxo-1,3-benzoxathiol-6-yl)oxy]benzaldehyde?
The IUPAC name of 2-[(2-oxo-1,3-benzoxathiol-6-yl)oxy]benzaldehyde (CID 28603862) is 2-[(2-oxo-1,3-benzoxathiol-6-yl)oxy]benzaldehyde.
What is the SMILES notation for 2-[(2-oxo-1,3-benzoxathiol-6-yl)oxy]benzaldehyde?
The canonical SMILES for 2-[(2-oxo-1,3-benzoxathiol-6-yl)oxy]benzaldehyde is O=Cc1ccccc1Oc1ccc2sc(=O)oc2c1.
What is the InChIKey of 2-[(2-oxo-1,3-benzoxathiol-6-yl)oxy]benzaldehyde?
The InChIKey is YQDMEIITOBEDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O4S/c15-8-9-3-1-2-4-11(9)17-10-5-6-13-12(7-10)18-14(16)19-13/h1-8H.
What are the key properties of 2-[(2-oxo-1,3-benzoxathiol-6-yl)oxy]benzaldehyde?
2-[(2-oxo-1,3-benzoxathiol-6-yl)oxy]benzaldehyde has a molecular weight of 272.28 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-oxo-1,3-benzoxathiol-6-yl)oxy]benzaldehyde is sourced from PubChem (CID 28603862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).