methyl 2,2-dimethyl-3-propylsulfonylpropanoate

C9H18O4S — CID 79629974

IUPACmethyl 2,2-dimethyl-3-propylsulfonylpropanoate
SMILESCCCS(=O)(=O)CC(C)(C)C(=O)OC
InChIInChI=1S/C9H18O4S/c1-5-6-14(11,12)7-9(2,3)8(10)13-4/h5-7H2,1-4H3
InChIKeyDGFNBQNKIVEIGH-UHFFFAOYSA-N
MW222.31 g/mol
LogP1.01
Rot. Bonds5

About methyl 2,2-dimethyl-3-propylsulfonylpropanoate

methyl 2,2-dimethyl-3-propylsulfonylpropanoate (PubChem CID 79629974) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-propylsulfonylpropanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-propylsulfonylpropanoate
PubChem CID79629974
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Namemethyl 2,2-dimethyl-3-propylsulfonylpropanoate
SMILESCCCS(=O)(=O)CC(C)(C)C(=O)OC
InChIInChI=1S/C9H18O4S/c1-5-6-14(11,12)7-9(2,3)8(10)13-4/h5-7H2,1-4H3
InChIKeyDGFNBQNKIVEIGH-UHFFFAOYSA-N
XLogP1.01
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2,2-dimethyl-3-propylsulfonylpropanoate 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 methyl 2,2-dimethyl-3-propylsulfonylpropanoate?
The IUPAC name of methyl 2,2-dimethyl-3-propylsulfonylpropanoate (CID 79629974) is methyl 2,2-dimethyl-3-propylsulfonylpropanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-propylsulfonylpropanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-propylsulfonylpropanoate is CCCS(=O)(=O)CC(C)(C)C(=O)OC.
What is the InChIKey of methyl 2,2-dimethyl-3-propylsulfonylpropanoate?
The InChIKey is DGFNBQNKIVEIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S/c1-5-6-14(11,12)7-9(2,3)8(10)13-4/h5-7H2,1-4H3.
What are the key properties of methyl 2,2-dimethyl-3-propylsulfonylpropanoate?
methyl 2,2-dimethyl-3-propylsulfonylpropanoate has a molecular weight of 222.31 g/mol, XLogP of 1.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-propylsulfonylpropanoate is sourced from PubChem (CID 79629974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).