methyl 2-methyl-2-methylsulfonylbutanoate

C7H14O4S — CID 20813347

IUPACmethyl 2-methyl-2-methylsulfonylbutanoate
SMILESCCC(C)(C(=O)OC)S(C)(=O)=O
InChIInChI=1S/C7H14O4S/c1-5-7(2,6(8)11-3)12(4,9)10/h5H2,1-4H3
InChIKeyMOURMQQCIGRGAH-UHFFFAOYSA-N
MW194.25 g/mol
LogP0.37
Rot. Bonds3

About methyl 2-methyl-2-methylsulfonylbutanoate

methyl 2-methyl-2-methylsulfonylbutanoate (PubChem CID 20813347) has the molecular formula C7H14O4S and a molecular weight of 194.25 g/mol. Its IUPAC name is methyl 2-methyl-2-methylsulfonylbutanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-methylsulfonylbutanoate
PubChem CID20813347
Molecular FormulaC7H14O4S
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Namemethyl 2-methyl-2-methylsulfonylbutanoate
SMILESCCC(C)(C(=O)OC)S(C)(=O)=O
InChIInChI=1S/C7H14O4S/c1-5-7(2,6(8)11-3)12(4,9)10/h5H2,1-4H3
InChIKeyMOURMQQCIGRGAH-UHFFFAOYSA-N
XLogP0.37
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-methylsulfonylbutanoate?
The IUPAC name of methyl 2-methyl-2-methylsulfonylbutanoate (CID 20813347) is methyl 2-methyl-2-methylsulfonylbutanoate.
What is the SMILES notation for methyl 2-methyl-2-methylsulfonylbutanoate?
The canonical SMILES for methyl 2-methyl-2-methylsulfonylbutanoate is CCC(C)(C(=O)OC)S(C)(=O)=O.
What is the InChIKey of methyl 2-methyl-2-methylsulfonylbutanoate?
The InChIKey is MOURMQQCIGRGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4S/c1-5-7(2,6(8)11-3)12(4,9)10/h5H2,1-4H3.
What are the key properties of methyl 2-methyl-2-methylsulfonylbutanoate?
methyl 2-methyl-2-methylsulfonylbutanoate has a molecular weight of 194.25 g/mol, XLogP of 0.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-methylsulfonylbutanoate is sourced from PubChem (CID 20813347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).