(2,2-dimethyl-3-oxopropyl) 4-methylbenzenesulfonate

C12H16O4S — CID 12841992

IUPAC(2,2-dimethyl-3-oxopropyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(C)(C)C=O)cc1
InChIInChI=1S/C12H16O4S/c1-10-4-6-11(7-5-10)17(14,15)16-9-12(2,3)8-13/h4-8H,9H2,1-3H3
InChIKeyZETOSWREBWGSHW-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.93
Rot. Bonds5

About (2,2-dimethyl-3-oxopropyl) 4-methylbenzenesulfonate

(2,2-dimethyl-3-oxopropyl) 4-methylbenzenesulfonate (PubChem CID 12841992) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is (2,2-dimethyl-3-oxopropyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2,2-dimethyl-3-oxopropyl) 4-methylbenzenesulfonate
PubChem CID12841992
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name(2,2-dimethyl-3-oxopropyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(C)(C)C=O)cc1
InChIInChI=1S/C12H16O4S/c1-10-4-6-11(7-5-10)17(14,15)16-9-12(2,3)8-13/h4-8H,9H2,1-3H3
InChIKeyZETOSWREBWGSHW-UHFFFAOYSA-N
XLogP1.93
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2,2-dimethyl-3-oxopropyl) 4-methylbenzenesulfonate 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-dimethyl-3-oxopropyl) 4-methylbenzenesulfonate?
The IUPAC name of (2,2-dimethyl-3-oxopropyl) 4-methylbenzenesulfonate (CID 12841992) is (2,2-dimethyl-3-oxopropyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2,2-dimethyl-3-oxopropyl) 4-methylbenzenesulfonate?
The canonical SMILES for (2,2-dimethyl-3-oxopropyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(C)(C)C=O)cc1.
What is the InChIKey of (2,2-dimethyl-3-oxopropyl) 4-methylbenzenesulfonate?
The InChIKey is ZETOSWREBWGSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-10-4-6-11(7-5-10)17(14,15)16-9-12(2,3)8-13/h4-8H,9H2,1-3H3.
What are the key properties of (2,2-dimethyl-3-oxopropyl) 4-methylbenzenesulfonate?
(2,2-dimethyl-3-oxopropyl) 4-methylbenzenesulfonate has a molecular weight of 256.32 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3-oxopropyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 12841992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).