2-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-4-propoxybenzaldehyde

C14H18O6S — CID 60885507

IUPAC2-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-4-propoxybenzaldehyde
SMILESCCCOc1ccc(C=O)c(OC2CS(=O)(=O)CC2O)c1
InChIInChI=1S/C14H18O6S/c1-2-5-19-11-4-3-10(7-15)13(6-11)20-14-9-21(17,18)8-12(14)16/h3-4,6-7,12,14,16H,2,5,8-9H2,1H3
InChIKeyMBPQDZNMZHOTRW-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.82
Rot. Bonds6

About 2-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-4-propoxybenzaldehyde

2-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-4-propoxybenzaldehyde (PubChem CID 60885507) has the molecular formula C14H18O6S and a molecular weight of 314.36 g/mol. Its IUPAC name is 2-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-4-propoxybenzaldehyde.

Molecular Properties

Compound Name2-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-4-propoxybenzaldehyde
PubChem CID60885507
Molecular FormulaC14H18O6S
Molecular Weight314.36 g/mol
Exact Mass314.08
IUPAC Name2-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-4-propoxybenzaldehyde
SMILESCCCOc1ccc(C=O)c(OC2CS(=O)(=O)CC2O)c1
InChIInChI=1S/C14H18O6S/c1-2-5-19-11-4-3-10(7-15)13(6-11)20-14-9-21(17,18)8-12(14)16/h3-4,6-7,12,14,16H,2,5,8-9H2,1H3
InChIKeyMBPQDZNMZHOTRW-UHFFFAOYSA-N
XLogP0.82
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-4-propoxybenzaldehyde 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-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-4-propoxybenzaldehyde?
The IUPAC name of 2-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-4-propoxybenzaldehyde (CID 60885507) is 2-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-4-propoxybenzaldehyde.
What is the SMILES notation for 2-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-4-propoxybenzaldehyde?
The canonical SMILES for 2-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-4-propoxybenzaldehyde is CCCOc1ccc(C=O)c(OC2CS(=O)(=O)CC2O)c1.
What is the InChIKey of 2-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-4-propoxybenzaldehyde?
The InChIKey is MBPQDZNMZHOTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6S/c1-2-5-19-11-4-3-10(7-15)13(6-11)20-14-9-21(17,18)8-12(14)16/h3-4,6-7,12,14,16H,2,5,8-9H2,1H3.
What are the key properties of 2-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-4-propoxybenzaldehyde?
2-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-4-propoxybenzaldehyde has a molecular weight of 314.36 g/mol, XLogP of 0.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-4-propoxybenzaldehyde is sourced from PubChem (CID 60885507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).