cesium (2S,3S)-3-amino-2-methyl-4-oxoazetidine-1-sulfonate

C4H7CsN2O4S — CID 171665649

IUPACcesium (2S,3S)-3-amino-2-methyl-4-oxoazetidine-1-sulfonate
SMILESC[C@H]1[C@H](N)C(=O)N1S(=O)(=O)[O-].[Cs+]
InChIInChI=1S/C4H8N2O4S.Cs/c1-2-3(5)4(7)6(2)11(8,9)10;/h2-3H,5H2,1H3,(H,8,9,10);/q;+1/p-1/t2-,3-;/m0./s1
InChIKeyMTCVFEGEYSABHH-GVOALSEPSA-M
MW312.08 g/mol
LogP-4.99
Rot. Bonds1

About cesium (2S,3S)-3-amino-2-methyl-4-oxoazetidine-1-sulfonate

cesium (2S,3S)-3-amino-2-methyl-4-oxoazetidine-1-sulfonate (PubChem CID 171665649) has the molecular formula C4H7CsN2O4S and a molecular weight of 312.08 g/mol. Its IUPAC name is cesium (2S,3S)-3-amino-2-methyl-4-oxoazetidine-1-sulfonate.

Molecular Properties

Compound Namecesium (2S,3S)-3-amino-2-methyl-4-oxoazetidine-1-sulfonate
PubChem CID171665649
Molecular FormulaC4H7CsN2O4S
Molecular Weight312.08 g/mol
Exact Mass311.92
IUPAC Namecesium (2S,3S)-3-amino-2-methyl-4-oxoazetidine-1-sulfonate
SMILESC[C@H]1[C@H](N)C(=O)N1S(=O)(=O)[O-].[Cs+]
InChIInChI=1S/C4H8N2O4S.Cs/c1-2-3(5)4(7)6(2)11(8,9)10;/h2-3H,5H2,1H3,(H,8,9,10);/q;+1/p-1/t2-,3-;/m0./s1
InChIKeyMTCVFEGEYSABHH-GVOALSEPSA-M
XLogP-4.99
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.08
LogP ≤ 5-4.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 cesium (2S,3S)-3-amino-2-methyl-4-oxoazetidine-1-sulfonate?
The IUPAC name of cesium (2S,3S)-3-amino-2-methyl-4-oxoazetidine-1-sulfonate (CID 171665649) is cesium (2S,3S)-3-amino-2-methyl-4-oxoazetidine-1-sulfonate.
What is the SMILES notation for cesium (2S,3S)-3-amino-2-methyl-4-oxoazetidine-1-sulfonate?
The canonical SMILES for cesium (2S,3S)-3-amino-2-methyl-4-oxoazetidine-1-sulfonate is C[C@H]1[C@H](N)C(=O)N1S(=O)(=O)[O-].[Cs+].
What is the InChIKey of cesium (2S,3S)-3-amino-2-methyl-4-oxoazetidine-1-sulfonate?
The InChIKey is MTCVFEGEYSABHH-GVOALSEPSA-M. The full InChI is InChI=1S/C4H8N2O4S.Cs/c1-2-3(5)4(7)6(2)11(8,9)10;/h2-3H,5H2,1H3,(H,8,9,10);/q;+1/p-1/t2-,3-;/m0./s1.
What are the key properties of cesium (2S,3S)-3-amino-2-methyl-4-oxoazetidine-1-sulfonate?
cesium (2S,3S)-3-amino-2-methyl-4-oxoazetidine-1-sulfonate has a molecular weight of 312.08 g/mol, XLogP of -4.99, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cesium (2S,3S)-3-amino-2-methyl-4-oxoazetidine-1-sulfonate is sourced from PubChem (CID 171665649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).