(3R,4S)-3-azido-2-oxo-4-phenylazetidine-1-sulfonic acid

C9H8N4O4S — CID 18598719

IUPAC(3R,4S)-3-azido-2-oxo-4-phenylazetidine-1-sulfonic acid
SMILES[N-]=[N+]=N[C@H]1C(=O)N(S(=O)(=O)O)[C@H]1c1ccccc1
InChIInChI=1S/C9H8N4O4S/c10-12-11-7-8(6-4-2-1-3-5-6)13(9(7)14)18(15,16)17/h1-5,7-8H,(H,15,16,17)/t7-,8+/m1/s1
InChIKeyZOUWSJSHUCEPRU-SFYZADRCSA-N
MW268.25 g/mol
LogP1.05
Rot. Bonds3

About (3R,4S)-3-azido-2-oxo-4-phenylazetidine-1-sulfonic acid

(3R,4S)-3-azido-2-oxo-4-phenylazetidine-1-sulfonic acid (PubChem CID 18598719) has the molecular formula C9H8N4O4S and a molecular weight of 268.25 g/mol. Its IUPAC name is (3R,4S)-3-azido-2-oxo-4-phenylazetidine-1-sulfonic acid.

Molecular Properties

Compound Name(3R,4S)-3-azido-2-oxo-4-phenylazetidine-1-sulfonic acid
PubChem CID18598719
Molecular FormulaC9H8N4O4S
Molecular Weight268.25 g/mol
Exact Mass268.03
IUPAC Name(3R,4S)-3-azido-2-oxo-4-phenylazetidine-1-sulfonic acid
SMILES[N-]=[N+]=N[C@H]1C(=O)N(S(=O)(=O)O)[C@H]1c1ccccc1
InChIInChI=1S/C9H8N4O4S/c10-12-11-7-8(6-4-2-1-3-5-6)13(9(7)14)18(15,16)17/h1-5,7-8H,(H,15,16,17)/t7-,8+/m1/s1
InChIKeyZOUWSJSHUCEPRU-SFYZADRCSA-N
XLogP1.05
TPSA123.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.25
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

(3R,4R)-3-azido-2-oxo-4-phenylazetidine-1-sulfonic acid
CID 18598723
(3S,4S)-4-azido-3-phenyl-3,4-dihydroisochromen-1-one
CID 57331975
(1R,2R,3S)-1-azido-3-phenyl-2,3-dihydro-1H-inden-2-ol
CID 135022263
(4aR,7R,7aR)-7-azido-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 102078205
(3R,4R)-3-azido-1-benzyl-4-tert-butylazetidin-2-one
CID 10988961
phenyl (3R,4R)-5-azido-4-hydroxy-3-phenyl-1,2-oxazolidine-2-carboxylate
CID 134850566
2-phenyl-2,3-dihydrobenzimidazole-1-sulfonic acid
CID 175445519
(4R,5S)-4-azido-5-phenyloxolan-2-one
CID 10867402
5-azido-2-phenyl-1,3-dioxane
CID 59511058
(4S,5S)-5-(azidomethyl)-3-methyl-4-phenyl-1,3-oxazolidin-2-one
CID 159625166
(3S,5S)-3-azido-5-phenyloxolan-2-one
CID 102451787
3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-phenylazetidine-1-sulfonic acid
CID 88647997

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-azido-2-oxo-4-phenylazetidine-1-sulfonic acid?
The IUPAC name of (3R,4S)-3-azido-2-oxo-4-phenylazetidine-1-sulfonic acid (CID 18598719) is (3R,4S)-3-azido-2-oxo-4-phenylazetidine-1-sulfonic acid.
What is the SMILES notation for (3R,4S)-3-azido-2-oxo-4-phenylazetidine-1-sulfonic acid?
The canonical SMILES for (3R,4S)-3-azido-2-oxo-4-phenylazetidine-1-sulfonic acid is [N-]=[N+]=N[C@H]1C(=O)N(S(=O)(=O)O)[C@H]1c1ccccc1.
What is the InChIKey of (3R,4S)-3-azido-2-oxo-4-phenylazetidine-1-sulfonic acid?
The InChIKey is ZOUWSJSHUCEPRU-SFYZADRCSA-N. The full InChI is InChI=1S/C9H8N4O4S/c10-12-11-7-8(6-4-2-1-3-5-6)13(9(7)14)18(15,16)17/h1-5,7-8H,(H,15,16,17)/t7-,8+/m1/s1.
What are the key properties of (3R,4S)-3-azido-2-oxo-4-phenylazetidine-1-sulfonic acid?
(3R,4S)-3-azido-2-oxo-4-phenylazetidine-1-sulfonic acid has a molecular weight of 268.25 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-azido-2-oxo-4-phenylazetidine-1-sulfonic acid is sourced from PubChem (CID 18598719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).