1,3-benzothiazol-2-ylmethanesulfonyl chloride

• ChemBase ID: 286302
• Molecular Formular: C8H6ClNO2S2
• Molecular Mass: 247.72174
• Monoisotopic Mass: 246.95284812
• SMILES: S(=O)(=O)(Cc1nc2c(s1)cccc2)Cl
• Canonical SMILES: ClS(=O)(=O)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C8H6ClNO2S2/c9-14(11,12)5-8-10-6-3-1-2-4-7(6)13-8/h1-4H,5H2
• InChIKey: KHPIMOLUMANQGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzothiazol-2-ylmethanesulfonyl chloride
• IUPAC Traditional name: 1,3-benzothiazol-2-ylmethanesulfonyl chloride
• Synonyms: 1,3-benzothiazol-2-ylmethanesulfonyl chloride

Database IDs

• MDL Number: MFCD21602768
• PubChem SID: 180671833
• PubChem CID: 73994844

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 2.1994138
• LogD (pH = 7.4): 2.1994555
• Log P: 2.199456
• Molar Refractivity: 55.4849 cm^3
• Polarizability: 23.575651 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.858156
• H Acceptors: 3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.373

Product Information

• Purity: 95%