1,1-dioxo-2,3-dihydro-1λ6-benzothiophene-3-sulfonyl chloride

• ChemBase ID: 266343
• Molecular Formular: C8H7ClO4S2
• Molecular Mass: 266.72178
• Monoisotopic Mass: 265.94742838
• SMILES: S1(=O)(=O)CC(S(=O)(=O)Cl)c2c1cccc2
• Canonical SMILES: ClS(=O)(=O)C1CS(=O)(=O)c2c1cccc2
• InChI: InChI=1S/C8H7ClO4S2/c9-15(12,13)8-5-14(10,11)7-4-2-1-3-6(7)8/h1-4,8H,5H2
• InChIKey: JBUKOSFZXFIOAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dioxo-2,3-dihydro-1λ^6-benzothiophene-3-sulfonyl chloride
• IUPAC Traditional name: 1,1-dioxo-2,3-dihydro-1λ^6-benzothiophene-3-sulfonyl chloride
• Synonyms: 1,1-dioxo-2,3-dihydro-1$l^{6}-benzothiophene-3-sulfonyl chloride

Database IDs

• MDL Number: MFCD12190905
• PubChem SID: 164322253
• PubChem CID: 43523001

CALCULATED PROPERTIES

• Acid pKa: 15.105161
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.71461415
• LogD (pH = 7.4): 0.71461415
• Log P: 0.71461415
• Molar Refractivity: 56.1716 cm^3
• Polarizability: 23.655529 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): -0.859

Product Information

• Purity: 95%