1,1-dioxo-2,3-dihydro-1$l^{6}-benzothiophene-6-sulfonyl chloride

• ChemBase ID: 74683
• Molecular Formular: C8H7ClO4S2
• Molecular Mass: 266.72178
• Monoisotopic Mass: 265.94742838
• SMILES: S1(=O)(=O)c2c(ccc(c2)S(=O)(=O)Cl)CC1
• Canonical SMILES: ClS(=O)(=O)c1ccc2c(c1)S(=O)(=O)CC2
• InChI: InChI=1S/C8H7ClO4S2/c9-15(12,13)7-2-1-6-3-4-14(10,11)8(6)5-7/h1-2,5H,3-4H2
• InChIKey: OTTLGROTQDMDSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dioxo-2,3-dihydro-1$l^{6}-benzothiophene-6-sulfonyl chloride; 1,1-dioxo-2,3-dihydro-1λ^6-benzothiophene-6-sulfonyl chloride
• IUPAC Traditional name: 1,1-dioxo-2,3-dihydro-1$l^{6}-benzothiophene-6-sulfonyl chloride; 1,1-dioxo-2,3-dihydro-1λ^6-benzothiophene-6-sulfonyl chloride
• Synonyms: 2,3-Dihydrobenzo[b]thiophene-6-sulphonyl chloride 1,1-dioxide; 1,1-dioxo-2,3-dihydro-1$l^{6}-benzothiophene-6-sulfonyl chloride

Database IDs

• MDL Number: MFCD06808708
• PubChem SID: 162039602
• PubChem CID: 43523012

CALCULATED PROPERTIES

• Acid pKa: 18.90118
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9519351
• LogD (pH = 7.4): 0.9519351
• Log P: 0.9519351
• Molar Refractivity: 57.4824 cm^3
• Polarizability: 23.617268 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): -1.336

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%