2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)ethane-1-sulfonyl fluoride

• ChemBase ID: 252050
• Molecular Formular: C9H9FN4O2S
• Molecular Mass: 256.2567632
• Monoisotopic Mass: 256.04302477
• SMILES: n1c(nnn1CCS(=O)(=O)F)c1ccccc1
• Canonical SMILES: FS(=O)(=O)CCn1nnc(n1)c1ccccc1
• InChI: InChI=1S/C9H9FN4O2S/c10-17(15,16)7-6-14-12-9(11-13-14)8-4-2-1-3-5-8/h1-5H,6-7H2
• InChIKey: JHXUJHKVPSNZAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)ethane-1-sulfonyl fluoride
• IUPAC Traditional name: 2-(5-phenyl-1,2,3,4-tetrazol-2-yl)ethanesulfonyl fluoride
• Synonyms: 2-(5-phenyl-2H-tetrazol-2-yl)ethanesulfonyl fluoride

Database IDs

• MDL Number: MFCD07850238
• PubChem SID: 164307960
• PubChem CID: 16227082

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7706896
• LogD (pH = 7.4): 1.7706896
• Log P: 1.7706896
• Molar Refractivity: 82.2592 cm^3
• Polarizability: 23.365253 Å^3
• Polar Surface Area: 77.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 1.611

Product Information

• Purity: 95%