2-tert-butyl-1,3-benzothiazole-6-sulfonyl chloride

• ChemBase ID: 284581
• Molecular Formular: C11H12ClNO2S2
• Molecular Mass: 289.80148
• Monoisotopic Mass: 288.99979831
• SMILES: S(=O)(=O)(c1cc2sc(nc2cc1)C(C)(C)C)Cl
• Canonical SMILES: CC(c1nc2c(s1)cc(cc2)S(=O)(=O)Cl)(C)C
• InChI: InChI=1S/C11H12ClNO2S2/c1-11(2,3)10-13-8-5-4-7(17(12,14)15)6-9(8)16-10/h4-6H,1-3H3
• InChIKey: QGHLTLJQSWFYPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20502227
• PubChem SID: 180670112
• PubChem CID: 54596067

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9822617
• LogD (pH = 7.4): 3.9823744
• Log P: 3.9823759
• Molar Refractivity: 69.466 cm^3
• Polarizability: 28.961325 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 1.934

Product Information

• Purity: 95%