4-[4-(2,6-difluorophenyl)-2H-1,3-dithiol-2-ylidene]-1,4$l^{5}-thiomorpholin-4-ylium oxidanesulfonate

• ChemBase ID: 96090
• Molecular Formular: C13H12F2NO4S4
• Molecular Mass: 412.4954864
• Monoisotopic Mass: 411.96172331
• SMILES: [N+]1(=c2scc(c3c(cccc3F)F)s2)CCSCC1.[S](=O)(=O)(=O)[O-]
• Canonical SMILES: [O-][S](=O)(=O)=O.Fc1cccc(c1c1csc(=[N+]2CCSCC2)s1)F
• InChI: InChI=1S/C13H12F2NS3.O4S/c14-9-2-1-3-10(15)12(9)11-8-18-13(19-11)16-4-6-17-7-5-16;1-5(2,3)4/h1-3,8H,4-7H2;/q+1;-1
• InChIKey: BGIUSDUBNINSAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2,6-difluorophenyl)-2H-1,3-dithiol-2-ylidene]-1,4$l^{5}-thiomorpholin-4-ylium oxidanesulfonate
• IUPAC Traditional name: 4-[4-(2,6-difluorophenyl)-1,3-dithiol-2-ylidene]-1,4$l^{5}-thiomorpholin-4-ylium oxidanesulfonate
• Synonyms: 4-[4-(2,6-difluorophenyl)-1,3-dithiol-2-ylidene]-1,4-thiazinan-4-ium sulphonate

Database IDs

• MDL Number: MFCD02677895
• PubChem SID: 162082739
• PubChem CID: 0

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.06070414
• LogD (pH = 7.4): 0.06070414
• Log P: 0.06070414
• Molar Refractivity: 93.9664 cm^3
• Polarizability: 31.224241 Å^3
• Polar Surface Area: 3.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true