1-(5,5-dimethyl-2-oxooxolan-3-yl)ethyl 4-chlorobenzenesulfonate

C14H17ClO5S — CID 51351697

IUPAC1-(5,5-dimethyl-2-oxooxolan-3-yl)ethyl 4-chlorobenzenesulfonate
SMILESCC(OS(=O)(=O)c1ccc(Cl)cc1)C1CC(C)(C)OC1=O
InChIInChI=1S/C14H17ClO5S/c1-9(12-8-14(2,3)19-13(12)16)20-21(17,18)11-6-4-10(15)5-7-11/h4-7,9,12H,8H2,1-3H3
InChIKeyQBPUSATZGKKPMW-UHFFFAOYSA-N
MW332.81 g/mol
LogP2.78
Rot. Bonds4

About 1-(5,5-dimethyl-2-oxooxolan-3-yl)ethyl 4-chlorobenzenesulfonate

1-(5,5-dimethyl-2-oxooxolan-3-yl)ethyl 4-chlorobenzenesulfonate (PubChem CID 51351697) has the molecular formula C14H17ClO5S and a molecular weight of 332.81 g/mol. Its IUPAC name is 1-(5,5-dimethyl-2-oxooxolan-3-yl)ethyl 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name1-(5,5-dimethyl-2-oxooxolan-3-yl)ethyl 4-chlorobenzenesulfonate
PubChem CID51351697
Molecular FormulaC14H17ClO5S
Molecular Weight332.81 g/mol
Exact Mass332.05
IUPAC Name1-(5,5-dimethyl-2-oxooxolan-3-yl)ethyl 4-chlorobenzenesulfonate
SMILESCC(OS(=O)(=O)c1ccc(Cl)cc1)C1CC(C)(C)OC1=O
InChIInChI=1S/C14H17ClO5S/c1-9(12-8-14(2,3)19-13(12)16)20-21(17,18)11-6-4-10(15)5-7-11/h4-7,9,12H,8H2,1-3H3
InChIKeyQBPUSATZGKKPMW-UHFFFAOYSA-N
XLogP2.78
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 1-(5,5-dimethyl-2-oxooxolan-3-yl)ethyl 4-chlorobenzenesulfonate 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 1-(5,5-dimethyl-2-oxooxolan-3-yl)ethyl 4-chlorobenzenesulfonate?
The IUPAC name of 1-(5,5-dimethyl-2-oxooxolan-3-yl)ethyl 4-chlorobenzenesulfonate (CID 51351697) is 1-(5,5-dimethyl-2-oxooxolan-3-yl)ethyl 4-chlorobenzenesulfonate.
What is the SMILES notation for 1-(5,5-dimethyl-2-oxooxolan-3-yl)ethyl 4-chlorobenzenesulfonate?
The canonical SMILES for 1-(5,5-dimethyl-2-oxooxolan-3-yl)ethyl 4-chlorobenzenesulfonate is CC(OS(=O)(=O)c1ccc(Cl)cc1)C1CC(C)(C)OC1=O.
What is the InChIKey of 1-(5,5-dimethyl-2-oxooxolan-3-yl)ethyl 4-chlorobenzenesulfonate?
The InChIKey is QBPUSATZGKKPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO5S/c1-9(12-8-14(2,3)19-13(12)16)20-21(17,18)11-6-4-10(15)5-7-11/h4-7,9,12H,8H2,1-3H3.
What are the key properties of 1-(5,5-dimethyl-2-oxooxolan-3-yl)ethyl 4-chlorobenzenesulfonate?
1-(5,5-dimethyl-2-oxooxolan-3-yl)ethyl 4-chlorobenzenesulfonate has a molecular weight of 332.81 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethyl-2-oxooxolan-3-yl)ethyl 4-chlorobenzenesulfonate is sourced from PubChem (CID 51351697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).