ethyl 2-methyl-2-[3-(methylsulfonyloxymethyl)cyclobutyl]propanoate

C12H22O5S — CID 135382662

IUPACethyl 2-methyl-2-[3-(methylsulfonyloxymethyl)cyclobutyl]propanoate
SMILESCCOC(=O)C(C)(C)C1CC(COS(C)(=O)=O)C1
InChIInChI=1S/C12H22O5S/c1-5-16-11(13)12(2,3)10-6-9(7-10)8-17-18(4,14)15/h9-10H,5-8H2,1-4H3
InChIKeyBFLDDCPYZMCFJE-UHFFFAOYSA-N
MW278.37 g/mol
LogP1.58
Rot. Bonds6

About ethyl 2-methyl-2-[3-(methylsulfonyloxymethyl)cyclobutyl]propanoate

ethyl 2-methyl-2-[3-(methylsulfonyloxymethyl)cyclobutyl]propanoate (PubChem CID 135382662) has the molecular formula C12H22O5S and a molecular weight of 278.37 g/mol. Its IUPAC name is ethyl 2-methyl-2-[3-(methylsulfonyloxymethyl)cyclobutyl]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[3-(methylsulfonyloxymethyl)cyclobutyl]propanoate
PubChem CID135382662
Molecular FormulaC12H22O5S
Molecular Weight278.37 g/mol
Exact Mass278.12
IUPAC Nameethyl 2-methyl-2-[3-(methylsulfonyloxymethyl)cyclobutyl]propanoate
SMILESCCOC(=O)C(C)(C)C1CC(COS(C)(=O)=O)C1
InChIInChI=1S/C12H22O5S/c1-5-16-11(13)12(2,3)10-6-9(7-10)8-17-18(4,14)15/h9-10H,5-8H2,1-4H3
InChIKeyBFLDDCPYZMCFJE-UHFFFAOYSA-N
XLogP1.58
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[3-(methylsulfonyloxymethyl)cyclobutyl]propanoate?
The IUPAC name of ethyl 2-methyl-2-[3-(methylsulfonyloxymethyl)cyclobutyl]propanoate (CID 135382662) is ethyl 2-methyl-2-[3-(methylsulfonyloxymethyl)cyclobutyl]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[3-(methylsulfonyloxymethyl)cyclobutyl]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[3-(methylsulfonyloxymethyl)cyclobutyl]propanoate is CCOC(=O)C(C)(C)C1CC(COS(C)(=O)=O)C1.
What is the InChIKey of ethyl 2-methyl-2-[3-(methylsulfonyloxymethyl)cyclobutyl]propanoate?
The InChIKey is BFLDDCPYZMCFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5S/c1-5-16-11(13)12(2,3)10-6-9(7-10)8-17-18(4,14)15/h9-10H,5-8H2,1-4H3.
What are the key properties of ethyl 2-methyl-2-[3-(methylsulfonyloxymethyl)cyclobutyl]propanoate?
ethyl 2-methyl-2-[3-(methylsulfonyloxymethyl)cyclobutyl]propanoate has a molecular weight of 278.37 g/mol, XLogP of 1.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[3-(methylsulfonyloxymethyl)cyclobutyl]propanoate is sourced from PubChem (CID 135382662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).