(1s,3s)-3-(4-nitro-1H-imidazol-1-yl)cyclobutyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 65777
• Molecular Formular: C14H15N3O5S
• Molecular Mass: 337.351
• Monoisotopic Mass: 337.0732416
• SMILES: c1nc(cn1[C@@H]1C[C@@H](C1)OS(=O)(=O)c1ccc(cc1)C)[N+](=O)[O-]
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)O[C@@H]1C[C@@H](C1)n1cnc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C14H15N3O5S/c1-10-2-4-13(5-3-10)23(20,21)22-12-6-11(7-12)16-8-14(15-9-16)17(18)19/h2-5,8-9,11-12H,6-7H2,1H3/t11-,12+
• InChIKey: IHKFZLVXBRHARG-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,3s)-3-(4-nitro-1H-imidazol-1-yl)cyclobutyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: (1s,3s)-3-(4-nitroimidazol-1-yl)cyclobutyl 4-methylbenzenesulfonate
• Synonyms: (1s,3s)-3-(4-Nitro-1H-imidazol-1-yl) cyclobutyl 4-methylbenzenesulfonate

Database IDs

• MDL Number: MFCD21648232
• PubChem SID: 162031516
• PubChem CID: 12104170

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5548315
• LogD (pH = 7.4): 2.554832
• Log P: 2.554832
• Molar Refractivity: 82.8849 cm^3
• Polarizability: 31.973646 Å^3
• Polar Surface Area: 107.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%