methyl 2-ethylsulfonylbutanoate

C7H14O4S — CID 117037767

IUPACmethyl 2-ethylsulfonylbutanoate
SMILESCCC(C(=O)OC)S(=O)(=O)CC
InChIInChI=1S/C7H14O4S/c1-4-6(7(8)11-3)12(9,10)5-2/h6H,4-5H2,1-3H3
InChIKeyHLONKIIBTDEKKD-UHFFFAOYSA-N
MW194.25 g/mol
LogP0.37
Rot. Bonds4

About methyl 2-ethylsulfonylbutanoate

methyl 2-ethylsulfonylbutanoate (PubChem CID 117037767) has the molecular formula C7H14O4S and a molecular weight of 194.25 g/mol. Its IUPAC name is methyl 2-ethylsulfonylbutanoate.

Molecular Properties

Compound Namemethyl 2-ethylsulfonylbutanoate
PubChem CID117037767
Molecular FormulaC7H14O4S
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Namemethyl 2-ethylsulfonylbutanoate
SMILESCCC(C(=O)OC)S(=O)(=O)CC
InChIInChI=1S/C7H14O4S/c1-4-6(7(8)11-3)12(9,10)5-2/h6H,4-5H2,1-3H3
InChIKeyHLONKIIBTDEKKD-UHFFFAOYSA-N
XLogP0.37
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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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Related Compounds

methyl 2-ethylsulfonyl-3-methylbutanoate
CID 117037776
methyl 2-[(3-cyanophenyl)methylsulfonyl]butanoate
CID 82177766
1,14-dimethoxy-1,14-dioxotetradecane-2-sulfonic acid
CID 11303077
4-amino-1-methoxy-1-oxobutane-2-sulfonic acid
CID 129196410
2-ethylsulfonyl-1-(4-methoxyphenyl)butan-1-one
CID 102549663
ethyl 2-[2-(diethylamino)-2-oxoethyl]sulfonylbutanoate
CID 113248134
methyl 2-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]sulfonylbutanoate
CID 171691833
1,4-dimethoxy-1,4-dioxobutane-2-sulfonate
CID 20670459
bis(methyl (2S)-2-aminobutanoate);dihydrochloride
CID 174939060
ethane;methyl (2R)-2-methylbutanoate
CID 143689114
methyl 2-silylbutanoate
CID 174805276
methyl 2-ethyl-4-methylsulfonyl-3-oxobutanoate
CID 114998881

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethylsulfonylbutanoate?
The IUPAC name of methyl 2-ethylsulfonylbutanoate (CID 117037767) is methyl 2-ethylsulfonylbutanoate.
What is the SMILES notation for methyl 2-ethylsulfonylbutanoate?
The canonical SMILES for methyl 2-ethylsulfonylbutanoate is CCC(C(=O)OC)S(=O)(=O)CC.
What is the InChIKey of methyl 2-ethylsulfonylbutanoate?
The InChIKey is HLONKIIBTDEKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4S/c1-4-6(7(8)11-3)12(9,10)5-2/h6H,4-5H2,1-3H3.
What are the key properties of methyl 2-ethylsulfonylbutanoate?
methyl 2-ethylsulfonylbutanoate has a molecular weight of 194.25 g/mol, XLogP of 0.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethylsulfonylbutanoate is sourced from PubChem (CID 117037767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).