(5-chloro-1,3-benzothiazol-2-yl)methanesulfonyl chloride

• ChemBase ID: 286303
• Molecular Formular: C8H5Cl2NO2S2
• Molecular Mass: 282.1668
• Monoisotopic Mass: 280.91387577
• SMILES: S(=O)(=O)(Cc1nc2c(s1)ccc(c2)Cl)Cl
• Canonical SMILES: Clc1ccc2c(c1)nc(s2)CS(=O)(=O)Cl
• InChI: InChI=1S/C8H5Cl2NO2S2/c9-5-1-2-7-6(3-5)11-8(14-7)4-15(10,12)13/h1-3H,4H2
• InChIKey: FTPXQUYOUCCEJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloro-1,3-benzothiazol-2-yl)methanesulfonyl chloride
• IUPAC Traditional name: (5-chloro-1,3-benzothiazol-2-yl)methanesulfonyl chloride
• Synonyms: (5-chloro-1,3-benzothiazol-2-yl)methanesulfonyl chloride

Database IDs

• MDL Number: MFCD21602769
• PubChem SID: 180671834
• PubChem CID: 73994845

CALCULATED PROPERTIES

• Acid pKa: 15.858525
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8034751
• LogD (pH = 7.4): 2.8035002
• Log P: 2.8035007
• Molar Refractivity: 60.2897 cm^3
• Polarizability: 25.51537 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.113

Product Information

• Purity: 95%