6,6-dichloro-10,10-dimethyl-3λ6-thia-4-azatricyclo[5.2.1.01,5]dec-4-ene-3,3-dione

• ChemBase ID: 167052
• Molecular Formular: C10H13Cl2NO2S
• Molecular Mass: 282.18672
• Monoisotopic Mass: 281.00440502
• SMILES: C12=NS(=O)(=O)CC31CCC(C2(Cl)Cl)C3(C)C
• Canonical SMILES: O=S1(=O)N=C2C3(C1)CCC(C2(Cl)Cl)C3(C)C
• InChI: InChI=1S/C10H13Cl2NO2S/c1-8(2)6-3-4-9(8)5-16(14,15)13-7(9)10(6,11)12/h6H,3-5H2,1-2H3
• InChIKey: OPVLQNKVOQBPIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,6-dichloro-10,10-dimethyl-3λ^6-thia-4-azatricyclo[5.2.1.0^1,^5]dec-4-ene-3,3-dione
• IUPAC Traditional name: 6,6-dichloro-10,10-dimethyl-3λ^6-thia-4-azatricyclo[5.2.1.0^1,^5]dec-4-ene-3,3-dione
• Synonyms: (3aS,6S)-7,7-Dichloro-4,5,6,7-tetrahydro-8,8-dimethyl-3H-3a,6-methano-2,1-benzisothiazole 2,2-Dioxide; (1S)-(-)-(7,7-Dichloro-10-camphorsulfonyl)imine

Database IDs

• CAS Number: 127184-04-7
• PubChem SID: 162261185
• PubChem CID: 14641632

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.429744
• LogD (pH = 7.4): 2.4297442
• Log P: 2.4297442
• Molar Refractivity: 63.2412 cm^3
• Polarizability: 25.689264 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Pale Yellow Solid

DETAILS

Toronto Research Chemicals - D433985

A useful synthetic intermediate. used in the synthesis of (+)-[(8,8-Dichlorocamphoryl)sulfonyl]oxaziridine (D433990).