2-(1H-1,2,3-benzotriazol-1-yl)ethane-1-sulfonyl fluoride

• ChemBase ID: 252048
• Molecular Formular: C8H8FN3O2S
• Molecular Mass: 229.2314232
• Monoisotopic Mass: 229.03212573
• SMILES: n1nc2c(n1CCS(=O)(=O)F)cccc2
• Canonical SMILES: FS(=O)(=O)CCn1nnc2c1cccc2
• InChI: InChI=1S/C8H8FN3O2S/c9-15(13,14)6-5-12-8-4-2-1-3-7(8)10-11-12/h1-4H,5-6H2
• InChIKey: TXLZCFAYJDGTAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,2,3-benzotriazol-1-yl)ethane-1-sulfonyl fluoride
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-1-yl)ethanesulfonyl fluoride
• Synonyms: 2-(1H-1,2,3-benzotriazol-1-yl)ethanesulfonyl fluoride

Database IDs

• MDL Number: MFCD00182141
• PubChem SID: 164307958
• PubChem CID: 5200975

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9230519
• LogD (pH = 7.4): 0.92305595
• Log P: 0.923056
• Molar Refractivity: 62.8971 cm^3
• Polarizability: 21.419174 Å^3
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 1.102

Product Information

• Purity: 95%