1,3-benzothiazole-2-sulfonyl fluoride

• ChemBase ID: 64281
• Molecular Formular: C7H4FNO2S2
• Molecular Mass: 217.2405632
• Monoisotopic Mass: 216.96674859
• SMILES: c1(S(=O)(=O)F)nc2c(s1)cccc2
• Canonical SMILES: FS(=O)(=O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C7H4FNO2S2/c8-13(10,11)7-9-5-3-1-2-4-6(5)12-7/h1-4H
• InChIKey: WNKAAUWKENUQEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzothiazole-2-sulfonyl fluoride
• IUPAC Traditional name: 1,3-benzothiazole-2-sulfonyl fluoride
• Synonyms: Benzothiazole-2-sulphonyl fluoride; Benzothiazole-2-sulfonyl fluoride

Database IDs

• CAS Number: 878376-34-2
• MDL Number: MFCD09265512
• PubChem SID: 162030020
• PubChem CID: 11521376

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4564354
• LogD (pH = 7.4): 2.4564354
• Log P: 2.4564354
• Molar Refractivity: 46.1612 cm^3
• Polarizability: 19.61864 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%