1,3-benzothiazole-4-sulfonyl chloride

• ChemBase ID: 161274
• Molecular Formular: C7H4ClNO2S2
• Molecular Mass: 233.69516
• Monoisotopic Mass: 232.93719805
• SMILES: c1(cccc2c1ncs2)S(=O)(=O)Cl
• Canonical SMILES: ClS(=O)(=O)c1cccc2c1ncs2
• InChI: InChI=1S/C7H4ClNO2S2/c8-13(10,11)6-3-1-2-5-7(6)9-4-12-5/h1-4H
• InChIKey: IAHKZUNYBBKBDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzothiazole-4-sulfonyl chloride
• IUPAC Traditional name: 1,3-benzothiazole-4-sulfonyl chloride
• Synonyms: 4-Benzothiazolesulfonyl Chloride; 1,3-Benzothiazole-4-sulfonyl Chloride

Database IDs

• CAS Number: 149575-65-5
• PubChem SID: 162255409
• PubChem CID: 14951212

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0597737
• LogD (pH = 7.4): 2.0597749
• Log P: 2.0597749
• Molar Refractivity: 51.3229 cm^3
• Polarizability: 21.726112 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Off-White Solid
• Melting Point: 108-109°C

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere