propan-2-yl 2-(4-chlorophenyl)sulfonylacetate

C11H13ClO4S — CID 11108625

IUPACpropan-2-yl 2-(4-chlorophenyl)sulfonylacetate
SMILESCC(C)OC(=O)CS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H13ClO4S/c1-8(2)16-11(13)7-17(14,15)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3
InChIKeyDBCUYSCFFFBUJG-UHFFFAOYSA-N
MW276.74 g/mol
LogP2.07
Rot. Bonds4

About propan-2-yl 2-(4-chlorophenyl)sulfonylacetate

propan-2-yl 2-(4-chlorophenyl)sulfonylacetate (PubChem CID 11108625) has the molecular formula C11H13ClO4S and a molecular weight of 276.74 g/mol. Its IUPAC name is propan-2-yl 2-(4-chlorophenyl)sulfonylacetate.

Molecular Properties

Compound Namepropan-2-yl 2-(4-chlorophenyl)sulfonylacetate
PubChem CID11108625
Molecular FormulaC11H13ClO4S
Molecular Weight276.74 g/mol
Exact Mass276.02
IUPAC Namepropan-2-yl 2-(4-chlorophenyl)sulfonylacetate
SMILESCC(C)OC(=O)CS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H13ClO4S/c1-8(2)16-11(13)7-17(14,15)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3
InChIKeyDBCUYSCFFFBUJG-UHFFFAOYSA-N
XLogP2.07
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.74
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze propan-2-yl 2-(4-chlorophenyl)sulfonylacetate 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 propan-2-yl 2-(4-chlorophenyl)sulfonylacetate?
The IUPAC name of propan-2-yl 2-(4-chlorophenyl)sulfonylacetate (CID 11108625) is propan-2-yl 2-(4-chlorophenyl)sulfonylacetate.
What is the SMILES notation for propan-2-yl 2-(4-chlorophenyl)sulfonylacetate?
The canonical SMILES for propan-2-yl 2-(4-chlorophenyl)sulfonylacetate is CC(C)OC(=O)CS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of propan-2-yl 2-(4-chlorophenyl)sulfonylacetate?
The InChIKey is DBCUYSCFFFBUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO4S/c1-8(2)16-11(13)7-17(14,15)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3.
What are the key properties of propan-2-yl 2-(4-chlorophenyl)sulfonylacetate?
propan-2-yl 2-(4-chlorophenyl)sulfonylacetate has a molecular weight of 276.74 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(4-chlorophenyl)sulfonylacetate is sourced from PubChem (CID 11108625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).