5-chloro-3-hydroxy-2,3-dihydro-1λ6-benzothiophene-1,1-dione

• ChemBase ID: 61742
• Molecular Formular: C8H7ClO3S
• Molecular Mass: 218.65738
• Monoisotopic Mass: 217.98044276
• SMILES: S1(=O)(=O)c2c(C(C1)O)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)C(O)CS2(=O)=O
• InChI: InChI=1S/C8H7ClO3S/c9-5-1-2-8-6(3-5)7(10)4-13(8,11)12/h1-3,7,10H,4H2
• InChIKey: RKSPUXNPAQVIRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-hydroxy-2,3-dihydro-1λ^6-benzothiophene-1,1-dione; 5-chloro-3-hydroxy-2,3-dihydro-1$l^{6}-benzothiophene-1,1-dione
• IUPAC Traditional name: 5-chloro-3-hydroxy-2,3-dihydro-1λ^6-benzothiophene-1,1-dione; 5-chloro-3-hydroxy-2,3-dihydro-1$l^{6}-benzothiophene-1,1-dione
• Synonyms: 5-chloro-3-hydroxy-2,3-dihydro-1$l^{6}- benzothiophene-1,1-dione; 5-Chloro-3-hydroxy-2,3-dihydro-1$l^{6}-benzothiophene-1,1-dione

Database IDs

• MDL Number: MFCD20444433
• PubChem SID: 162027483
• PubChem CID: 56773888

CALCULATED PROPERTIES

• Acid pKa: 13.132907
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6906806
• LogD (pH = 7.4): 0.6906798
• Log P: 0.6906806
• Molar Refractivity: 48.8869 cm^3
• Polarizability: 20.011948 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138 °C; 136-138°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%