(3aR,7aS)-2-[(1,1,2,2-tetrachloroethyl)sulfanyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione

• ChemBase ID: 126388
• Molecular Formular: C10H9Cl4NO2S
• Molecular Mass: 349.06096
• Monoisotopic Mass: 346.91081025
• SMILES: ClC(Cl)C(Cl)(Cl)SN1C(=O)[C@H]2CC=CC[C@H]2C1=O
• Canonical SMILES: ClC(C(SN1C(=O)[C@@H]2[C@H](C1=O)CC=CC2)(Cl)Cl)Cl
• InChI: InChI=1S/C10H9Cl4NO2S/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17/h1-2,5-6,9H,3-4H2/t5-,6+
• InChIKey: JHRWWRDRBPCWTF-OLQVQODUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-[(1,1,2,2-tetrachloroethyl)sulfanyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: captafol
• Synonyms: cis-Captafol; Merpafol; Crisfolatan; Sulfonimide; Sulpheimide; Arborseal; Captaspor; Mycodifol; Pillartan; Terrazol; Captafol

Database IDs

• CAS Number: 2425-06-1
• PubChem SID: 162220722
• PubChem CID: 16760159; 17038
• Chemspider ID: 17215880
• KEGG ID: C18754
• Unique Ingredient Identifier: D88BWD4H64
• Wikipedia Title: Captafol

CALCULATED PROPERTIES

• Acid pKa: 17.892796
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.948791
• LogD (pH = 7.4): 3.948791
• Log P: 3.948791
• Molar Refractivity: 77.4893 cm^3
• Polarizability: 29.47863 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true