methyl 2-(azetidin-3-ylsulfonyl)acetate;hydrochloride

C6H12ClNO4S — CID 72716317

IUPACmethyl 2-(azetidin-3-ylsulfonyl)acetate;hydrochloride
SMILESCOC(=O)CS(=O)(=O)C1CNC1.Cl
InChIInChI=1S/C6H11NO4S.ClH/c1-11-6(8)4-12(9,10)5-2-7-3-5;/h5,7H,2-4H2,1H3;1H
InChIKeyWMQHCNQWGMVWRS-UHFFFAOYSA-N
MW229.68 g/mol
LogP-1.03
Rot. Bonds3

About methyl 2-(azetidin-3-ylsulfonyl)acetate;hydrochloride

methyl 2-(azetidin-3-ylsulfonyl)acetate;hydrochloride (PubChem CID 72716317) has the molecular formula C6H12ClNO4S and a molecular weight of 229.68 g/mol. Its IUPAC name is methyl 2-(azetidin-3-ylsulfonyl)acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-(azetidin-3-ylsulfonyl)acetate;hydrochloride
PubChem CID72716317
Molecular FormulaC6H12ClNO4S
Molecular Weight229.68 g/mol
Exact Mass229.02
IUPAC Namemethyl 2-(azetidin-3-ylsulfonyl)acetate;hydrochloride
SMILESCOC(=O)CS(=O)(=O)C1CNC1.Cl
InChIInChI=1S/C6H11NO4S.ClH/c1-11-6(8)4-12(9,10)5-2-7-3-5;/h5,7H,2-4H2,1H3;1H
InChIKeyWMQHCNQWGMVWRS-UHFFFAOYSA-N
XLogP-1.03
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.68
LogP ≤ 5-1.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(azetidin-3-ylsulfonyl)acetate;hydrochloride?
The IUPAC name of methyl 2-(azetidin-3-ylsulfonyl)acetate;hydrochloride (CID 72716317) is methyl 2-(azetidin-3-ylsulfonyl)acetate;hydrochloride.
What is the SMILES notation for methyl 2-(azetidin-3-ylsulfonyl)acetate;hydrochloride?
The canonical SMILES for methyl 2-(azetidin-3-ylsulfonyl)acetate;hydrochloride is COC(=O)CS(=O)(=O)C1CNC1.Cl.
What is the InChIKey of methyl 2-(azetidin-3-ylsulfonyl)acetate;hydrochloride?
The InChIKey is WMQHCNQWGMVWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4S.ClH/c1-11-6(8)4-12(9,10)5-2-7-3-5;/h5,7H,2-4H2,1H3;1H.
What are the key properties of methyl 2-(azetidin-3-ylsulfonyl)acetate;hydrochloride?
methyl 2-(azetidin-3-ylsulfonyl)acetate;hydrochloride has a molecular weight of 229.68 g/mol, XLogP of -1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(azetidin-3-ylsulfonyl)acetate;hydrochloride is sourced from PubChem (CID 72716317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).