[4-(benzenesulfonylmethyl)-2,3-dioxabicyclo[3.3.1]nonan-1-yl] acetate

C16H20O6S — CID 54241077

IUPAC[4-(benzenesulfonylmethyl)-2,3-dioxabicyclo[3.3.1]nonan-1-yl] acetate
SMILESCC(=O)OC12CCCC(C1)C(CS(=O)(=O)c1ccccc1)OO2
InChIInChI=1S/C16H20O6S/c1-12(17)20-16-9-5-6-13(10-16)15(21-22-16)11-23(18,19)14-7-3-2-4-8-14/h2-4,7-8,13,15H,5-6,9-11H2,1H3
InChIKeyQQAXLCYVRSVTCH-UHFFFAOYSA-N
MW340.40 g/mol
LogP2.24
Rot. Bonds4

About [4-(benzenesulfonylmethyl)-2,3-dioxabicyclo[3.3.1]nonan-1-yl] acetate

[4-(benzenesulfonylmethyl)-2,3-dioxabicyclo[3.3.1]nonan-1-yl] acetate (PubChem CID 54241077) has the molecular formula C16H20O6S and a molecular weight of 340.40 g/mol. Its IUPAC name is [4-(benzenesulfonylmethyl)-2,3-dioxabicyclo[3.3.1]nonan-1-yl] acetate.

Molecular Properties

Compound Name[4-(benzenesulfonylmethyl)-2,3-dioxabicyclo[3.3.1]nonan-1-yl] acetate
PubChem CID54241077
Molecular FormulaC16H20O6S
Molecular Weight340.40 g/mol
Exact Mass340.10
IUPAC Name[4-(benzenesulfonylmethyl)-2,3-dioxabicyclo[3.3.1]nonan-1-yl] acetate
SMILESCC(=O)OC12CCCC(C1)C(CS(=O)(=O)c1ccccc1)OO2
InChIInChI=1S/C16H20O6S/c1-12(17)20-16-9-5-6-13(10-16)15(21-22-16)11-23(18,19)14-7-3-2-4-8-14/h2-4,7-8,13,15H,5-6,9-11H2,1H3
InChIKeyQQAXLCYVRSVTCH-UHFFFAOYSA-N
XLogP2.24
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-(benzenesulfonylmethyl)-2,3-dioxabicyclo[3.3.1]nonan-1-yl] acetate 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 [4-(benzenesulfonylmethyl)-2,3-dioxabicyclo[3.3.1]nonan-1-yl] acetate?
The IUPAC name of [4-(benzenesulfonylmethyl)-2,3-dioxabicyclo[3.3.1]nonan-1-yl] acetate (CID 54241077) is [4-(benzenesulfonylmethyl)-2,3-dioxabicyclo[3.3.1]nonan-1-yl] acetate.
What is the SMILES notation for [4-(benzenesulfonylmethyl)-2,3-dioxabicyclo[3.3.1]nonan-1-yl] acetate?
The canonical SMILES for [4-(benzenesulfonylmethyl)-2,3-dioxabicyclo[3.3.1]nonan-1-yl] acetate is CC(=O)OC12CCCC(C1)C(CS(=O)(=O)c1ccccc1)OO2.
What is the InChIKey of [4-(benzenesulfonylmethyl)-2,3-dioxabicyclo[3.3.1]nonan-1-yl] acetate?
The InChIKey is QQAXLCYVRSVTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O6S/c1-12(17)20-16-9-5-6-13(10-16)15(21-22-16)11-23(18,19)14-7-3-2-4-8-14/h2-4,7-8,13,15H,5-6,9-11H2,1H3.
What are the key properties of [4-(benzenesulfonylmethyl)-2,3-dioxabicyclo[3.3.1]nonan-1-yl] acetate?
[4-(benzenesulfonylmethyl)-2,3-dioxabicyclo[3.3.1]nonan-1-yl] acetate has a molecular weight of 340.40 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonylmethyl)-2,3-dioxabicyclo[3.3.1]nonan-1-yl] acetate is sourced from PubChem (CID 54241077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).