3-amino-2-oxo-4-(trifluoromethyl)azetidine-1-sulfonic acid

C4H5F3N2O4S — CID 70516556

IUPAC3-amino-2-oxo-4-(trifluoromethyl)azetidine-1-sulfonic acid
SMILESNC1C(=O)N(S(=O)(=O)O)C1C(F)(F)F
InChIInChI=1S/C4H5F3N2O4S/c5-4(6,7)2-1(8)3(10)9(2)14(11,12)13/h1-2H,8H2,(H,11,12,13)
InChIKeyPURWKXOFXQHXRW-UHFFFAOYSA-N
MW234.16 g/mol
LogP-1.11
Rot. Bonds1

About 3-amino-2-oxo-4-(trifluoromethyl)azetidine-1-sulfonic acid

3-amino-2-oxo-4-(trifluoromethyl)azetidine-1-sulfonic acid (PubChem CID 70516556) has the molecular formula C4H5F3N2O4S and a molecular weight of 234.16 g/mol. Its IUPAC name is 3-amino-2-oxo-4-(trifluoromethyl)azetidine-1-sulfonic acid.

Molecular Properties

Compound Name3-amino-2-oxo-4-(trifluoromethyl)azetidine-1-sulfonic acid
PubChem CID70516556
Molecular FormulaC4H5F3N2O4S
Molecular Weight234.16 g/mol
Exact Mass233.99
IUPAC Name3-amino-2-oxo-4-(trifluoromethyl)azetidine-1-sulfonic acid
SMILESNC1C(=O)N(S(=O)(=O)O)C1C(F)(F)F
InChIInChI=1S/C4H5F3N2O4S/c5-4(6,7)2-1(8)3(10)9(2)14(11,12)13/h1-2H,8H2,(H,11,12,13)
InChIKeyPURWKXOFXQHXRW-UHFFFAOYSA-N
XLogP-1.11
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.16
LogP ≤ 5-1.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-oxo-4-(trifluoromethyl)azetidine-1-sulfonic acid?
The IUPAC name of 3-amino-2-oxo-4-(trifluoromethyl)azetidine-1-sulfonic acid (CID 70516556) is 3-amino-2-oxo-4-(trifluoromethyl)azetidine-1-sulfonic acid.
What is the SMILES notation for 3-amino-2-oxo-4-(trifluoromethyl)azetidine-1-sulfonic acid?
The canonical SMILES for 3-amino-2-oxo-4-(trifluoromethyl)azetidine-1-sulfonic acid is NC1C(=O)N(S(=O)(=O)O)C1C(F)(F)F.
What is the InChIKey of 3-amino-2-oxo-4-(trifluoromethyl)azetidine-1-sulfonic acid?
The InChIKey is PURWKXOFXQHXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3N2O4S/c5-4(6,7)2-1(8)3(10)9(2)14(11,12)13/h1-2H,8H2,(H,11,12,13).
What are the key properties of 3-amino-2-oxo-4-(trifluoromethyl)azetidine-1-sulfonic acid?
3-amino-2-oxo-4-(trifluoromethyl)azetidine-1-sulfonic acid has a molecular weight of 234.16 g/mol, XLogP of -1.11, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-oxo-4-(trifluoromethyl)azetidine-1-sulfonic acid is sourced from PubChem (CID 70516556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).