sulfo aziridine-2-carboxylate

C3H5NO5S — CID 88734417

IUPACsulfo aziridine-2-carboxylate
SMILESO=C(OS(=O)(=O)O)C1CN1
InChIInChI=1S/C3H5NO5S/c5-3(2-1-4-2)9-10(6,7)8/h2,4H,1H2,(H,6,7,8)
InChIKeyXMIQGYCUSDMIAX-UHFFFAOYSA-N
MW167.14 g/mol
LogP-1.70
Rot. Bonds2

About sulfo aziridine-2-carboxylate

sulfo aziridine-2-carboxylate (PubChem CID 88734417) has the molecular formula C3H5NO5S and a molecular weight of 167.14 g/mol. Its IUPAC name is sulfo aziridine-2-carboxylate.

Molecular Properties

Compound Namesulfo aziridine-2-carboxylate
PubChem CID88734417
Molecular FormulaC3H5NO5S
Molecular Weight167.14 g/mol
Exact Mass166.99
IUPAC Namesulfo aziridine-2-carboxylate
SMILESO=C(OS(=O)(=O)O)C1CN1
InChIInChI=1S/C3H5NO5S/c5-3(2-1-4-2)9-10(6,7)8/h2,4H,1H2,(H,6,7,8)
InChIKeyXMIQGYCUSDMIAX-UHFFFAOYSA-N
XLogP-1.70
TPSA102.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.14
LogP ≤ 5-1.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Aziridine-2-carboxylic acid
CID 193914
(S)-Aziridine-2-carboxylic acid
CID 11286438
(2R)-Aziridine-2-carboxylic acid
CID 12771371
Aziridine-2-carboxylate
CID 3424444
Lithium;aziridine-2-carboxylate;sulfuric acid
CID 88734415
Lithium;hydride;sulfo aziridine-2-carboxylate
CID 173429078

Frequently Asked Questions

What is the IUPAC name of sulfo aziridine-2-carboxylate?
The IUPAC name of sulfo aziridine-2-carboxylate (CID 88734417) is sulfo aziridine-2-carboxylate.
What is the SMILES notation for sulfo aziridine-2-carboxylate?
The canonical SMILES for sulfo aziridine-2-carboxylate is O=C(OS(=O)(=O)O)C1CN1.
What is the InChIKey of sulfo aziridine-2-carboxylate?
The InChIKey is XMIQGYCUSDMIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5NO5S/c5-3(2-1-4-2)9-10(6,7)8/h2,4H,1H2,(H,6,7,8).
What are the key properties of sulfo aziridine-2-carboxylate?
sulfo aziridine-2-carboxylate has a molecular weight of 167.14 g/mol, XLogP of -1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sulfo aziridine-2-carboxylate is sourced from PubChem (CID 88734417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).