1,3-benzothiazole-6-sulfonyl chloride

• ChemBase ID: 77198
• Molecular Formular: C7H4ClNO2S2
• Molecular Mass: 233.69516
• Monoisotopic Mass: 232.93719805
• SMILES: n1csc2cc(ccc12)S(=O)(=O)Cl
• Canonical SMILES: ClS(=O)(=O)c1ccc2c(c1)scn2
• InChI: InChI=1S/C7H4ClNO2S2/c8-13(10,11)5-1-2-6-7(3-5)12-4-9-6/h1-4H
• InChIKey: XQOLJTWXFUSVOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzothiazole-6-sulfonyl chloride
• IUPAC Traditional name: 1,3-benzothiazole-6-sulfonyl chloride
• Synonyms: 1,3-benzothiazole-6-sulfonyl chloride; Benzo[d]thiazole-6-sulfonyl chloride; 6-Benzothiazolesulfonyl Chloride; 1,3-Benzothiazole-6-sulphonyl chloride 95%

Database IDs

• CAS Number: 181124-40-3
• MDL Number: MFCD03086100
• PubChem SID: 162042071
• PubChem CID: 2795170

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0597434
• LogD (pH = 7.4): 2.0597744
• Log P: 2.0597749
• Molar Refractivity: 51.3229 cm^3
• Polarizability: 21.72044 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Ethyl Acetate
• Apperance: Off-White to Yellow Solid
• Melting Point: 110-115°C; 116 - 118°C
• Hydrophobicity(logP): 0.108

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Corrosive

Product Information

• Purity: 95%; 95+%