methyl 2-(2-methylcyclobut-2-en-1-yl)-2-methylsulfonylacetate

C9H14O4S — CID 101287908

IUPACmethyl 2-(2-methylcyclobut-2-en-1-yl)-2-methylsulfonylacetate
SMILESCOC(=O)C(C1CC=C1C)S(C)(=O)=O
InChIInChI=1S/C9H14O4S/c1-6-4-5-7(6)8(9(10)13-2)14(3,11)12/h4,7-8H,5H2,1-3H3
InChIKeyNNSMMPSIYJFFGA-UHFFFAOYSA-N
MW218.27 g/mol
LogP0.54
Rot. Bonds3

About methyl 2-(2-methylcyclobut-2-en-1-yl)-2-methylsulfonylacetate

methyl 2-(2-methylcyclobut-2-en-1-yl)-2-methylsulfonylacetate (PubChem CID 101287908) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is methyl 2-(2-methylcyclobut-2-en-1-yl)-2-methylsulfonylacetate.

Molecular Properties

Compound Namemethyl 2-(2-methylcyclobut-2-en-1-yl)-2-methylsulfonylacetate
PubChem CID101287908
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Namemethyl 2-(2-methylcyclobut-2-en-1-yl)-2-methylsulfonylacetate
SMILESCOC(=O)C(C1CC=C1C)S(C)(=O)=O
InChIInChI=1S/C9H14O4S/c1-6-4-5-7(6)8(9(10)13-2)14(3,11)12/h4,7-8H,5H2,1-3H3
InChIKeyNNSMMPSIYJFFGA-UHFFFAOYSA-N
XLogP0.54
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methylcyclobut-2-en-1-yl)-2-methylsulfonylacetate?
The IUPAC name of methyl 2-(2-methylcyclobut-2-en-1-yl)-2-methylsulfonylacetate (CID 101287908) is methyl 2-(2-methylcyclobut-2-en-1-yl)-2-methylsulfonylacetate.
What is the SMILES notation for methyl 2-(2-methylcyclobut-2-en-1-yl)-2-methylsulfonylacetate?
The canonical SMILES for methyl 2-(2-methylcyclobut-2-en-1-yl)-2-methylsulfonylacetate is COC(=O)C(C1CC=C1C)S(C)(=O)=O.
What is the InChIKey of methyl 2-(2-methylcyclobut-2-en-1-yl)-2-methylsulfonylacetate?
The InChIKey is NNSMMPSIYJFFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4S/c1-6-4-5-7(6)8(9(10)13-2)14(3,11)12/h4,7-8H,5H2,1-3H3.
What are the key properties of methyl 2-(2-methylcyclobut-2-en-1-yl)-2-methylsulfonylacetate?
methyl 2-(2-methylcyclobut-2-en-1-yl)-2-methylsulfonylacetate has a molecular weight of 218.27 g/mol, XLogP of 0.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methylcyclobut-2-en-1-yl)-2-methylsulfonylacetate is sourced from PubChem (CID 101287908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).