4-fluoro-3-(1H-1,2,3,4-tetrazol-5-yl)benzene-1-sulfonyl chloride

• ChemBase ID: 284145
• Molecular Formular: C7H4ClFN4O2S
• Molecular Mass: 262.6486632
• Monoisotopic Mass: 261.97275229
• SMILES: S(=O)(=O)(c1cc(c2nnn[nH]2)c(cc1)F)Cl
• Canonical SMILES: Fc1ccc(cc1c1nnn[nH]1)S(=O)(=O)Cl
• InChI: InChI=1S/C7H4ClFN4O2S/c8-16(14,15)4-1-2-6(9)5(3-4)7-10-12-13-11-7/h1-3H,(H,10,11,12,13)
• InChIKey: XHZOUUXCUIAFSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-(1H-1,2,3,4-tetrazol-5-yl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-fluoro-3-(1H-1,2,3,4-tetrazol-5-yl)benzenesulfonyl chloride
• Synonyms: 4-fluoro-3-(1H-1,2,3,4-tetrazol-5-yl)benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD09044808
• PubChem SID: 180669676
• PubChem CID: 16772490

CALCULATED PROPERTIES

• Acid pKa: 3.9665518
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.06047379
• LogD (pH = 7.4): -0.26259416
• Log P: 1.3428109
• Molar Refractivity: 67.8308 cm^3
• Polarizability: 21.654696 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.194

Product Information

• Purity: 95%