2,2-difluoroethylsulfonyl 2-aminoacetate

C4H7F2NO4S — CID 175570365

IUPAC2,2-difluoroethylsulfonyl 2-aminoacetate
SMILESNCC(=O)OS(=O)(=O)CC(F)F
InChIInChI=1S/C4H7F2NO4S/c5-3(6)2-12(9,10)11-4(8)1-7/h3H,1-2,7H2
InChIKeyZVVNNQONMIMLIJ-UHFFFAOYSA-N
MW203.17 g/mol
LogP-0.92
Rot. Bonds4

About 2,2-difluoroethylsulfonyl 2-aminoacetate

2,2-difluoroethylsulfonyl 2-aminoacetate (PubChem CID 175570365) has the molecular formula C4H7F2NO4S and a molecular weight of 203.17 g/mol. Its IUPAC name is 2,2-difluoroethylsulfonyl 2-aminoacetate.

Molecular Properties

Compound Name2,2-difluoroethylsulfonyl 2-aminoacetate
PubChem CID175570365
Molecular FormulaC4H7F2NO4S
Molecular Weight203.17 g/mol
Exact Mass203.01
IUPAC Name2,2-difluoroethylsulfonyl 2-aminoacetate
SMILESNCC(=O)OS(=O)(=O)CC(F)F
InChIInChI=1S/C4H7F2NO4S/c5-3(6)2-12(9,10)11-4(8)1-7/h3H,1-2,7H2
InChIKeyZVVNNQONMIMLIJ-UHFFFAOYSA-N
XLogP-0.92
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.17
LogP ≤ 5-0.92
H-Bond Donors ≤ 51
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 2,2-difluoroethylsulfonyl 2-aminoacetate?
The IUPAC name of 2,2-difluoroethylsulfonyl 2-aminoacetate (CID 175570365) is 2,2-difluoroethylsulfonyl 2-aminoacetate.
What is the SMILES notation for 2,2-difluoroethylsulfonyl 2-aminoacetate?
The canonical SMILES for 2,2-difluoroethylsulfonyl 2-aminoacetate is NCC(=O)OS(=O)(=O)CC(F)F.
What is the InChIKey of 2,2-difluoroethylsulfonyl 2-aminoacetate?
The InChIKey is ZVVNNQONMIMLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F2NO4S/c5-3(6)2-12(9,10)11-4(8)1-7/h3H,1-2,7H2.
What are the key properties of 2,2-difluoroethylsulfonyl 2-aminoacetate?
2,2-difluoroethylsulfonyl 2-aminoacetate has a molecular weight of 203.17 g/mol, XLogP of -0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethylsulfonyl 2-aminoacetate is sourced from PubChem (CID 175570365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).