(4,4-dimethyl-2-oxooxolan-3-yl) 4-butan-2-ylbenzenesulfonate

C16H22O5S — CID 59779727

IUPAC(4,4-dimethyl-2-oxooxolan-3-yl) 4-butan-2-ylbenzenesulfonate
SMILESCCC(C)c1ccc(S(=O)(=O)OC2C(=O)OCC2(C)C)cc1
InChIInChI=1S/C16H22O5S/c1-5-11(2)12-6-8-13(9-7-12)22(18,19)21-14-15(17)20-10-16(14,3)4/h6-9,11,14H,5,10H2,1-4H3
InChIKeyNQIPXKDCZGESEQ-UHFFFAOYSA-N
MW326.41 g/mol
LogP2.86
Rot. Bonds5

About (4,4-dimethyl-2-oxooxolan-3-yl) 4-butan-2-ylbenzenesulfonate

(4,4-dimethyl-2-oxooxolan-3-yl) 4-butan-2-ylbenzenesulfonate (PubChem CID 59779727) has the molecular formula C16H22O5S and a molecular weight of 326.41 g/mol. Its IUPAC name is (4,4-dimethyl-2-oxooxolan-3-yl) 4-butan-2-ylbenzenesulfonate.

Molecular Properties

Compound Name(4,4-dimethyl-2-oxooxolan-3-yl) 4-butan-2-ylbenzenesulfonate
PubChem CID59779727
Molecular FormulaC16H22O5S
Molecular Weight326.41 g/mol
Exact Mass326.12
IUPAC Name(4,4-dimethyl-2-oxooxolan-3-yl) 4-butan-2-ylbenzenesulfonate
SMILESCCC(C)c1ccc(S(=O)(=O)OC2C(=O)OCC2(C)C)cc1
InChIInChI=1S/C16H22O5S/c1-5-11(2)12-6-8-13(9-7-12)22(18,19)21-14-15(17)20-10-16(14,3)4/h6-9,11,14H,5,10H2,1-4H3
InChIKeyNQIPXKDCZGESEQ-UHFFFAOYSA-N
XLogP2.86
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4,4-dimethyl-2-oxooxolan-3-yl) 4-butan-2-ylbenzenesulfonate 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 (4,4-dimethyl-2-oxooxolan-3-yl) 4-butan-2-ylbenzenesulfonate?
The IUPAC name of (4,4-dimethyl-2-oxooxolan-3-yl) 4-butan-2-ylbenzenesulfonate (CID 59779727) is (4,4-dimethyl-2-oxooxolan-3-yl) 4-butan-2-ylbenzenesulfonate.
What is the SMILES notation for (4,4-dimethyl-2-oxooxolan-3-yl) 4-butan-2-ylbenzenesulfonate?
The canonical SMILES for (4,4-dimethyl-2-oxooxolan-3-yl) 4-butan-2-ylbenzenesulfonate is CCC(C)c1ccc(S(=O)(=O)OC2C(=O)OCC2(C)C)cc1.
What is the InChIKey of (4,4-dimethyl-2-oxooxolan-3-yl) 4-butan-2-ylbenzenesulfonate?
The InChIKey is NQIPXKDCZGESEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5S/c1-5-11(2)12-6-8-13(9-7-12)22(18,19)21-14-15(17)20-10-16(14,3)4/h6-9,11,14H,5,10H2,1-4H3.
What are the key properties of (4,4-dimethyl-2-oxooxolan-3-yl) 4-butan-2-ylbenzenesulfonate?
(4,4-dimethyl-2-oxooxolan-3-yl) 4-butan-2-ylbenzenesulfonate has a molecular weight of 326.41 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-2-oxooxolan-3-yl) 4-butan-2-ylbenzenesulfonate is sourced from PubChem (CID 59779727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).