2,2-difluoro-8-[(methanesulfonylsulfanyl)methyl]-4,6,10,12-tetramethyl-1λ5,3-diaza-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-1-ylium-2-uide

• ChemBase ID: 162672
• Molecular Formular: C15H19BF2N2O2S2
• Molecular Mass: 372.2613664
• Monoisotopic Mass: 372.0949067
• SMILES: c12c(cc(n1[B-]([N+]1=C(C=C(C1=C2CSS(=O)(=O)C)C)C)(F)F)C)C
• Canonical SMILES: CC1=CC(=[N+]2C1=C(CSS(=O)(=O)C)c1c(C)cc(n1[B-]2(F)F)C)C
• InChI: InChI=1S/C15H19BF2N2O2S2/c1-9-6-11(3)19-14(9)13(8-23-24(5,21)22)15-10(2)7-12(4)20(15)16(19,17)18/h6-7H,8H2,1-5H3
• InChIKey: PODINRJIUAEATC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-8-[(methanesulfonylsulfanyl)methyl]-4,6,10,12-tetramethyl-1λ^5,3-diaza-2-boratricyclo[7.3.0.0^3,^7]dodeca-1(12),4,6,8,10-pentaen-1-ylium-2-uide
• IUPAC Traditional name: 2,2-difluoro-8-[(methanesulfonylsulfanyl)methyl]-4,6,10,12-tetramethyl-1λ^5,3-diaza-2-boratricyclo[7.3.0.0^3,^7]dodeca-1(12),4,6,8,10-pentaen-1-ylium-2-uide
• Synonyms: 4,4-Difluro-8-methylmethanethiosulfonyl-1,3,5,7-tetramethyl-4-bora-3a,4a-diaza-5-indacene; Bodipy Methanethiosulfonate

Database IDs

• PubChem SID: 162256807
• PubChem CID: 45038426

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.7318742
• LogD (pH = 7.4): -2.7318742
• Log P: -2.7318742
• Molar Refractivity: 97.5592 cm^3
• Polarizability: 36.378056 Å^3
• Polar Surface Area: 42.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Dark Red Solid
• Melting Point: 205-208°C

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer