sodium (1S,2R)-1-azido-1-methoxypropane-2-sulfonate

C4H8N3NaO4S — CID 135036841

IUPACsodium (1S,2R)-1-azido-1-methoxypropane-2-sulfonate
SMILESCO[C@H](N=[N+]=[N-])[C@@H](C)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H9N3O4S.Na/c1-3(12(8,9)10)4(11-2)6-7-5;/h3-4H,1-2H3,(H,8,9,10);/q;+1/p-1/t3-,4+;/m1./s1
InChIKeyMUEVNBRCFNRAOI-HJXLNUONSA-M
MW217.18 g/mol
LogP-2.79
Rot. Bonds4

About sodium (1S,2R)-1-azido-1-methoxypropane-2-sulfonate

sodium (1S,2R)-1-azido-1-methoxypropane-2-sulfonate (PubChem CID 135036841) has the molecular formula C4H8N3NaO4S and a molecular weight of 217.18 g/mol. Its IUPAC name is sodium (1S,2R)-1-azido-1-methoxypropane-2-sulfonate.

Molecular Properties

Compound Namesodium (1S,2R)-1-azido-1-methoxypropane-2-sulfonate
PubChem CID135036841
Molecular FormulaC4H8N3NaO4S
Molecular Weight217.18 g/mol
Exact Mass217.01
IUPAC Namesodium (1S,2R)-1-azido-1-methoxypropane-2-sulfonate
SMILESCO[C@H](N=[N+]=[N-])[C@@H](C)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H9N3O4S.Na/c1-3(12(8,9)10)4(11-2)6-7-5;/h3-4H,1-2H3,(H,8,9,10);/q;+1/p-1/t3-,4+;/m1./s1
InChIKeyMUEVNBRCFNRAOI-HJXLNUONSA-M
XLogP-2.79
TPSA115.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.18
LogP ≤ 5-2.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium (1S,2R)-1-azido-1-methoxypropane-2-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium (1S,2R)-1-azido-1-methoxypropane-2-sulfonate?
The IUPAC name of sodium (1S,2R)-1-azido-1-methoxypropane-2-sulfonate (CID 135036841) is sodium (1S,2R)-1-azido-1-methoxypropane-2-sulfonate.
What is the SMILES notation for sodium (1S,2R)-1-azido-1-methoxypropane-2-sulfonate?
The canonical SMILES for sodium (1S,2R)-1-azido-1-methoxypropane-2-sulfonate is CO[C@H](N=[N+]=[N-])[C@@H](C)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium (1S,2R)-1-azido-1-methoxypropane-2-sulfonate?
The InChIKey is MUEVNBRCFNRAOI-HJXLNUONSA-M. The full InChI is InChI=1S/C4H9N3O4S.Na/c1-3(12(8,9)10)4(11-2)6-7-5;/h3-4H,1-2H3,(H,8,9,10);/q;+1/p-1/t3-,4+;/m1./s1.
What are the key properties of sodium (1S,2R)-1-azido-1-methoxypropane-2-sulfonate?
sodium (1S,2R)-1-azido-1-methoxypropane-2-sulfonate has a molecular weight of 217.18 g/mol, XLogP of -2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (1S,2R)-1-azido-1-methoxypropane-2-sulfonate is sourced from PubChem (CID 135036841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).