tert-butyl 2-methyl-3-methylsulfonylpropanoate

C9H18O4S — CID 22415061

IUPACtert-butyl 2-methyl-3-methylsulfonylpropanoate
SMILESCC(CS(C)(=O)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C9H18O4S/c1-7(6-14(5,11)12)8(10)13-9(2,3)4/h7H,6H2,1-5H3
InChIKeyHIZPJQKPBOOEMA-UHFFFAOYSA-N
MW222.31 g/mol
LogP1.01
Rot. Bonds3

About tert-butyl 2-methyl-3-methylsulfonylpropanoate

tert-butyl 2-methyl-3-methylsulfonylpropanoate (PubChem CID 22415061) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is tert-butyl 2-methyl-3-methylsulfonylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-3-methylsulfonylpropanoate
PubChem CID22415061
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Nametert-butyl 2-methyl-3-methylsulfonylpropanoate
SMILESCC(CS(C)(=O)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C9H18O4S/c1-7(6-14(5,11)12)8(10)13-9(2,3)4/h7H,6H2,1-5H3
InChIKeyHIZPJQKPBOOEMA-UHFFFAOYSA-N
XLogP1.01
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-3-methylsulfonylpropanoate?
The IUPAC name of tert-butyl 2-methyl-3-methylsulfonylpropanoate (CID 22415061) is tert-butyl 2-methyl-3-methylsulfonylpropanoate.
What is the SMILES notation for tert-butyl 2-methyl-3-methylsulfonylpropanoate?
The canonical SMILES for tert-butyl 2-methyl-3-methylsulfonylpropanoate is CC(CS(C)(=O)=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methyl-3-methylsulfonylpropanoate?
The InChIKey is HIZPJQKPBOOEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S/c1-7(6-14(5,11)12)8(10)13-9(2,3)4/h7H,6H2,1-5H3.
What are the key properties of tert-butyl 2-methyl-3-methylsulfonylpropanoate?
tert-butyl 2-methyl-3-methylsulfonylpropanoate has a molecular weight of 222.31 g/mol, XLogP of 1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-3-methylsulfonylpropanoate is sourced from PubChem (CID 22415061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).