methyl 2-[(2E)-2-chlorosulfonyliminopyrrolidin-1-yl]acetate

C7H11ClN2O4S — CID 10332570

IUPACmethyl 2-[(2E)-2-chlorosulfonyliminopyrrolidin-1-yl]acetate
SMILESCOC(=O)CN1CCC/C1=N\S(=O)(=O)Cl
InChIInChI=1S/C7H11ClN2O4S/c1-14-7(11)5-10-4-2-3-6(10)9-15(8,12)13/h2-5H2,1H3/b9-6+
InChIKeyWBFUKHLBZXGDCC-RMKNXTFCSA-N
MW254.69 g/mol
LogP0.14
Rot. Bonds3

About methyl 2-[(2E)-2-chlorosulfonyliminopyrrolidin-1-yl]acetate

methyl 2-[(2E)-2-chlorosulfonyliminopyrrolidin-1-yl]acetate (PubChem CID 10332570) has the molecular formula C7H11ClN2O4S and a molecular weight of 254.69 g/mol. Its IUPAC name is methyl 2-[(2E)-2-chlorosulfonyliminopyrrolidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2E)-2-chlorosulfonyliminopyrrolidin-1-yl]acetate
PubChem CID10332570
Molecular FormulaC7H11ClN2O4S
Molecular Weight254.69 g/mol
Exact Mass254.01
IUPAC Namemethyl 2-[(2E)-2-chlorosulfonyliminopyrrolidin-1-yl]acetate
SMILESCOC(=O)CN1CCC/C1=N\S(=O)(=O)Cl
InChIInChI=1S/C7H11ClN2O4S/c1-14-7(11)5-10-4-2-3-6(10)9-15(8,12)13/h2-5H2,1H3/b9-6+
InChIKeyWBFUKHLBZXGDCC-RMKNXTFCSA-N
XLogP0.14
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.69
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2E)-2-chlorosulfonyliminopyrrolidin-1-yl]acetate?
The IUPAC name of methyl 2-[(2E)-2-chlorosulfonyliminopyrrolidin-1-yl]acetate (CID 10332570) is methyl 2-[(2E)-2-chlorosulfonyliminopyrrolidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(2E)-2-chlorosulfonyliminopyrrolidin-1-yl]acetate?
The canonical SMILES for methyl 2-[(2E)-2-chlorosulfonyliminopyrrolidin-1-yl]acetate is COC(=O)CN1CCC/C1=N\S(=O)(=O)Cl.
What is the InChIKey of methyl 2-[(2E)-2-chlorosulfonyliminopyrrolidin-1-yl]acetate?
The InChIKey is WBFUKHLBZXGDCC-RMKNXTFCSA-N. The full InChI is InChI=1S/C7H11ClN2O4S/c1-14-7(11)5-10-4-2-3-6(10)9-15(8,12)13/h2-5H2,1H3/b9-6+.
What are the key properties of methyl 2-[(2E)-2-chlorosulfonyliminopyrrolidin-1-yl]acetate?
methyl 2-[(2E)-2-chlorosulfonyliminopyrrolidin-1-yl]acetate has a molecular weight of 254.69 g/mol, XLogP of 0.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2E)-2-chlorosulfonyliminopyrrolidin-1-yl]acetate is sourced from PubChem (CID 10332570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).