methyl 2-methylsulfonylpropanoate

C5H10O4S — CID 12007536

IUPACmethyl 2-methylsulfonylpropanoate
SMILESCOC(=O)C(C)S(C)(=O)=O
InChIInChI=1S/C5H10O4S/c1-4(5(6)9-2)10(3,7)8/h4H,1-3H3
InChIKeyQJHLMQITLBMLKQ-UHFFFAOYSA-N
MW166.20 g/mol
LogP-0.41
Rot. Bonds2

About methyl 2-methylsulfonylpropanoate

methyl 2-methylsulfonylpropanoate (PubChem CID 12007536) has the molecular formula C5H10O4S and a molecular weight of 166.20 g/mol. Its IUPAC name is methyl 2-methylsulfonylpropanoate.

Molecular Properties

Compound Namemethyl 2-methylsulfonylpropanoate
PubChem CID12007536
Molecular FormulaC5H10O4S
Molecular Weight166.20 g/mol
Exact Mass166.03
IUPAC Namemethyl 2-methylsulfonylpropanoate
SMILESCOC(=O)C(C)S(C)(=O)=O
InChIInChI=1S/C5H10O4S/c1-4(5(6)9-2)10(3,7)8/h4H,1-3H3
InChIKeyQJHLMQITLBMLKQ-UHFFFAOYSA-N
XLogP-0.41
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methylsulfonylpropanoate?
The IUPAC name of methyl 2-methylsulfonylpropanoate (CID 12007536) is methyl 2-methylsulfonylpropanoate.
What is the SMILES notation for methyl 2-methylsulfonylpropanoate?
The canonical SMILES for methyl 2-methylsulfonylpropanoate is COC(=O)C(C)S(C)(=O)=O.
What is the InChIKey of methyl 2-methylsulfonylpropanoate?
The InChIKey is QJHLMQITLBMLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O4S/c1-4(5(6)9-2)10(3,7)8/h4H,1-3H3.
What are the key properties of methyl 2-methylsulfonylpropanoate?
methyl 2-methylsulfonylpropanoate has a molecular weight of 166.20 g/mol, XLogP of -0.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylsulfonylpropanoate is sourced from PubChem (CID 12007536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).