2-chloro-1,3-benzothiazole-6-sulfonyl chloride

• ChemBase ID: 238014
• Molecular Formular: C7H3Cl2NO2S2
• Molecular Mass: 268.14022
• Monoisotopic Mass: 266.8982257
• SMILES: S(=O)(=O)(c1cc2sc(nc2cc1)Cl)Cl
• Canonical SMILES: Clc1nc2c(s1)cc(cc2)S(=O)(=O)Cl
• InChI: InChI=1S/C7H3Cl2NO2S2/c8-7-10-5-2-1-4(14(9,11)12)3-6(5)13-7/h1-3H
• InChIKey: RLPMZVSKBOCSMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,3-benzothiazole-6-sulfonyl chloride
• IUPAC Traditional name: 2-chloro-1,3-benzothiazole-6-sulfonyl chloride
• Synonyms: 2-chloro-1,3-benzothiazole-6-sulfonyl chloride

Database IDs

• MDL Number: MFCD10575003
• PubChem SID: 164293924
• PubChem CID: 12350870

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9737887
• LogD (pH = 7.4): 2.9737892
• Log P: 2.9737892
• Molar Refractivity: 56.3488 cm^3
• Polarizability: 23.780006 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 0.87

Product Information

• Purity: 95%