methyl 3-propan-2-ylsulfonylpropanoate

C7H14O4S — CID 60874578

IUPACmethyl 3-propan-2-ylsulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)C(C)C
InChIInChI=1S/C7H14O4S/c1-6(2)12(9,10)5-4-7(8)11-3/h6H,4-5H2,1-3H3
InChIKeyAYCJSJOYFYOAAY-UHFFFAOYSA-N
MW194.25 g/mol
LogP0.37
Rot. Bonds4

About methyl 3-propan-2-ylsulfonylpropanoate

methyl 3-propan-2-ylsulfonylpropanoate (PubChem CID 60874578) has the molecular formula C7H14O4S and a molecular weight of 194.25 g/mol. Its IUPAC name is methyl 3-propan-2-ylsulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-propan-2-ylsulfonylpropanoate
PubChem CID60874578
Molecular FormulaC7H14O4S
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Namemethyl 3-propan-2-ylsulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)C(C)C
InChIInChI=1S/C7H14O4S/c1-6(2)12(9,10)5-4-7(8)11-3/h6H,4-5H2,1-3H3
InChIKeyAYCJSJOYFYOAAY-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 3-(4-aminobutan-2-ylsulfonyl)propanoate
CID 64697839
methyl 3-(4-oxopentan-2-ylsulfonyl)propanoate
CID 64704687
2-(3-methoxy-3-oxopropyl)sulfonyl-3-methylbutanoic acid
CID 43617846
methyl 3-(propan-2-ylsulfamoyl)propanoate
CID 64590435
methyl 2-[(2-methoxy-2-oxoethyl)-(2-propan-2-ylsulfonylethyl)amino]acetate
CID 103734576
methyl 3-ethylsulfonylpropanoate
CID 19377555
methyl 4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]butanoate
CID 59546172
methyl 3-sulfamoylpropanoate
CID 16787339
methyl 3-methoxysulfonylpropanoate
CID 11019488
methyl 3-[3-(3-methoxy-3-oxopropyl)sulfonylpropylsulfonyl]propanoate
CID 102249368
methyl 3-(3-methoxy-3-oxopropyl)sulfonyl-2-methylpropanoate
CID 43617848
4-(methylamino)-1-propan-2-ylsulfonylpentan-3-one
CID 106736339

Frequently Asked Questions

What is the IUPAC name of methyl 3-propan-2-ylsulfonylpropanoate?
The IUPAC name of methyl 3-propan-2-ylsulfonylpropanoate (CID 60874578) is methyl 3-propan-2-ylsulfonylpropanoate.
What is the SMILES notation for methyl 3-propan-2-ylsulfonylpropanoate?
The canonical SMILES for methyl 3-propan-2-ylsulfonylpropanoate is COC(=O)CCS(=O)(=O)C(C)C.
What is the InChIKey of methyl 3-propan-2-ylsulfonylpropanoate?
The InChIKey is AYCJSJOYFYOAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4S/c1-6(2)12(9,10)5-4-7(8)11-3/h6H,4-5H2,1-3H3.
What are the key properties of methyl 3-propan-2-ylsulfonylpropanoate?
methyl 3-propan-2-ylsulfonylpropanoate 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 3-propan-2-ylsulfonylpropanoate is sourced from PubChem (CID 60874578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).