tert-butyl 2-methyl-2-methylsulfonylbutanoate

C10H20O4S — CID 20813355

IUPACtert-butyl 2-methyl-2-methylsulfonylbutanoate
SMILESCCC(C)(C(=O)OC(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C10H20O4S/c1-7-10(5,15(6,12)13)8(11)14-9(2,3)4/h7H2,1-6H3
InChIKeyVNWGVJRCCGOLIX-UHFFFAOYSA-N
MW236.33 g/mol
LogP1.54
Rot. Bonds3

About tert-butyl 2-methyl-2-methylsulfonylbutanoate

tert-butyl 2-methyl-2-methylsulfonylbutanoate (PubChem CID 20813355) has the molecular formula C10H20O4S and a molecular weight of 236.33 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-methylsulfonylbutanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-2-methylsulfonylbutanoate
PubChem CID20813355
Molecular FormulaC10H20O4S
Molecular Weight236.33 g/mol
Exact Mass236.11
IUPAC Nametert-butyl 2-methyl-2-methylsulfonylbutanoate
SMILESCCC(C)(C(=O)OC(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C10H20O4S/c1-7-10(5,15(6,12)13)8(11)14-9(2,3)4/h7H2,1-6H3
InChIKeyVNWGVJRCCGOLIX-UHFFFAOYSA-N
XLogP1.54
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 51.54
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-2-methylsulfonylbutanoate?
The IUPAC name of tert-butyl 2-methyl-2-methylsulfonylbutanoate (CID 20813355) is tert-butyl 2-methyl-2-methylsulfonylbutanoate.
What is the SMILES notation for tert-butyl 2-methyl-2-methylsulfonylbutanoate?
The canonical SMILES for tert-butyl 2-methyl-2-methylsulfonylbutanoate is CCC(C)(C(=O)OC(C)(C)C)S(C)(=O)=O.
What is the InChIKey of tert-butyl 2-methyl-2-methylsulfonylbutanoate?
The InChIKey is VNWGVJRCCGOLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O4S/c1-7-10(5,15(6,12)13)8(11)14-9(2,3)4/h7H2,1-6H3.
What are the key properties of tert-butyl 2-methyl-2-methylsulfonylbutanoate?
tert-butyl 2-methyl-2-methylsulfonylbutanoate has a molecular weight of 236.33 g/mol, XLogP of 1.54, 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-2-methylsulfonylbutanoate is sourced from PubChem (CID 20813355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).