5-chloro-1,3-benzothiazole-2-sulfonyl fluoride

• ChemBase ID: 94061
• Molecular Formular: C7H3ClFNO2S2
• Molecular Mass: 251.6856232
• Monoisotopic Mass: 250.92777624
• SMILES: n1c(S(=O)(=O)F)sc2c1cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)nc(s2)S(=O)(=O)F
• InChI: InChI=1S/C7H3ClFNO2S2/c8-4-1-2-6-5(3-4)10-7(13-6)14(9,11)12/h1-3H
• InChIKey: SDFIANTUBQNILC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1,3-benzothiazole-2-sulfonyl fluoride
• IUPAC Traditional name: 5-chloro-1,3-benzothiazole-2-sulfonyl fluoride
• Synonyms: 5-Chlorobenzothiazole-2-sulphonyl fluoride

Database IDs

• MDL Number: MFCD09265514
• PubChem SID: 162080716
• PubChem CID: 16427158

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.06048
• LogD (pH = 7.4): 3.06048
• Log P: 3.06048
• Molar Refractivity: 50.966 cm^3
• Polarizability: 21.580275 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive