1,3-benzothiazole-2-sulfonyl chloride

• ChemBase ID: 180494
• Molecular Formular: C7H4ClNO2S2
• Molecular Mass: 233.69516
• Monoisotopic Mass: 232.93719805
• SMILES: s1c(nc2c1cccc2)S(=O)(=O)Cl
• Canonical SMILES: ClS(=O)(=O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C7H4ClNO2S2/c8-13(10,11)7-9-5-3-1-2-4-6(5)12-7/h1-4H
• InChIKey: HSILAFDVJZUQPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzothiazole-2-sulfonyl chloride
• IUPAC Traditional name: 1,3-benzothiazole-2-sulfonyl chloride
• Synonyms: 1,3-Benzothiazole-2-sulfonyl chloride

Database IDs

• CAS Number: 2824-46-6
• PubChem SID: 164236404
• PubChem CID: 9794661

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7440248
• LogD (pH = 7.4): 2.7440248
• Log P: 2.7440248
• Molar Refractivity: 50.7962 cm^3
• Polarizability: 21.758734 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true