methyl 3-[chloromethylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate

C7H11ClF3NO4S — CID 55245830

IUPACmethyl 3-[chloromethylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)S(=O)(=O)CCl
InChIInChI=1S/C7H11ClF3NO4S/c1-16-6(13)2-3-12(4-7(9,10)11)17(14,15)5-8/h2-5H2,1H3
InChIKeyCYQCFKAAFGRSMY-UHFFFAOYSA-N
MW297.68 g/mol
LogP0.94
Rot. Bonds6

About methyl 3-[chloromethylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate

methyl 3-[chloromethylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate (PubChem CID 55245830) has the molecular formula C7H11ClF3NO4S and a molecular weight of 297.68 g/mol. Its IUPAC name is methyl 3-[chloromethylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[chloromethylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate
PubChem CID55245830
Molecular FormulaC7H11ClF3NO4S
Molecular Weight297.68 g/mol
Exact Mass297.00
IUPAC Namemethyl 3-[chloromethylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)S(=O)(=O)CCl
InChIInChI=1S/C7H11ClF3NO4S/c1-16-6(13)2-3-12(4-7(9,10)11)17(14,15)5-8/h2-5H2,1H3
InChIKeyCYQCFKAAFGRSMY-UHFFFAOYSA-N
XLogP0.94
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.68
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[chloromethylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate?
The IUPAC name of methyl 3-[chloromethylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate (CID 55245830) is methyl 3-[chloromethylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[chloromethylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate?
The canonical SMILES for methyl 3-[chloromethylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate is COC(=O)CCN(CC(F)(F)F)S(=O)(=O)CCl.
What is the InChIKey of methyl 3-[chloromethylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate?
The InChIKey is CYQCFKAAFGRSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClF3NO4S/c1-16-6(13)2-3-12(4-7(9,10)11)17(14,15)5-8/h2-5H2,1H3.
What are the key properties of methyl 3-[chloromethylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate?
methyl 3-[chloromethylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate has a molecular weight of 297.68 g/mol, XLogP of 0.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[chloromethylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate is sourced from PubChem (CID 55245830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).