1,3-benzothiazole-5-sulfonyl chloride

• ChemBase ID: 275275
• Molecular Formular: C7H4ClNO2S2
• Molecular Mass: 233.69516
• Monoisotopic Mass: 232.93719805
• SMILES: S(=O)(=O)(c1cc2ncsc2cc1)Cl
• Canonical SMILES: ClS(=O)(=O)c1ccc2c(c1)ncs2
• InChI: InChI=1S/C7H4ClNO2S2/c8-13(10,11)5-1-2-7-6(3-5)9-4-12-7/h1-4H
• InChIKey: LDHVFSWXNMEGPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzothiazole-5-sulfonyl chloride
• IUPAC Traditional name: 1,3-benzothiazole-5-sulfonyl chloride
• Synonyms: 1,3-benzothiazole-5-sulfonyl chloride

Database IDs

• MDL Number: MFCD20233448
• PubChem SID: 164331185
• PubChem CID: 54593613

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.059772
• LogD (pH = 7.4): 2.0597749
• Log P: 2.0597749
• Molar Refractivity: 51.3229 cm^3
• Polarizability: 21.715616 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.108

Product Information

• Purity: 95%