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

• ChemBase ID: 31357
• Molecular Formular: C8H6ClNO2S2
• Molecular Mass: 247.72174
• Monoisotopic Mass: 246.95284812
• SMILES: S(=O)(=O)(c1cc2sc(nc2cc1)C)Cl
• Canonical SMILES: Cc1nc2c(s1)cc(cc2)S(=O)(=O)Cl
• InChI: InChI=1S/C8H6ClNO2S2/c1-5-10-7-3-2-6(14(9,11)12)4-8(7)13-5/h2-4H,1H3
• InChIKey: PMMBRDLKYRRHMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,3-benzothiazole-6-sulfonyl chloride
• IUPAC Traditional name: 2-methyl-1,3-benzothiazole-6-sulfonyl chloride
• Synonyms: 2-methyl-1,3-benzothiazole-6-sulfonyl chloride; 2-Methyl-benzothiazole-6-sulfonyl chloride; 2-Methyl-1,3-benzothiazole-6-sulphonyl chloride 95+%

Database IDs

• CAS Number: 21431-13-0; 21431-13-0
• MDL Number: MFCD03990571
• PubChem SID: 160994664
• PubChem CID: 3583019

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1825998
• LogD (pH = 7.4): 2.1828365
• Log P: 2.1828396
• Molar Refractivity: 55.7636 cm^3
• Polarizability: 23.46762 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-101°C
• Partition Coefficient: 2.178
• Hydrophobicity(logP): 0.607

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%