2-azidobenzene-1-sulfonamide

• ChemBase ID: 276040
• Molecular Formular: C6H6N4O2S
• Molecular Mass: 198.20244
• Monoisotopic Mass: 198.02114645
• SMILES: S(=O)(=O)(c1c(N=[N+]=[N-])cccc1)N
• Canonical SMILES: [N-]=[N+]=Nc1ccccc1S(=O)(=O)N
• InChI: InChI=1S/C6H6N4O2S/c7-10-9-5-3-1-2-4-6(5)13(8,11)12/h1-4H,(H2,8,11,12)
• InChIKey: CFNOYMBYJXNTSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-azidobenzene-1-sulfonamide
• IUPAC Traditional name: 2-azidobenzenesulfonamide
• Synonyms: 2-azidobenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD19382018
• PubChem SID: 164331950
• PubChem CID: 11310124

CALCULATED PROPERTIES

• Acid pKa: 9.324802
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8855429
• LogD (pH = 7.4): 0.88105553
• Log P: 0.9996462
• Molar Refractivity: 48.5035 cm^3
• Polarizability: 17.954523 Å^3
• Polar Surface Area: 89.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.028

Product Information

• Purity: 95%