bis[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)oxy]-$l^{4}-sulfanediol

• ChemBase ID: 94089
• Molecular Formular: C18H6Cl2F32O4S
• Molecular Mass: 997.1577424
• Monoisotopic Mass: 995.88528807
• SMILES: S(O)(OCC(C(C(C(C(C(C(C(Cl)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(OCC(C(C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)(F)F)(F)F)(F)F)O
• Canonical SMILES: FC(C(C(C(C(C(C(C(Cl)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(COS(OCC(C(C(C(C(C(C(C(Cl)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(O)O)F
• InChI: InChI=1S/C18H6Cl2F32O4S/c19-17(49,50)15(45,46)13(41,42)11(37,38)9(33,34)7(29,30)5(25,26)3(21,22)1-55-57(53,54)56-2-4(23,24)6(27,28)8(31,32)10(35,36)12(39,40)14(43,44)16(47,48)18(20,51)52/h53-54H,1-2H2
• InChIKey: KWOJTBYUDRLVOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)oxy]-$l^{4}-sulfanediol
• IUPAC Traditional name: bis[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)oxy]-$l^{4}-sulfanediol
• Synonyms: Bis(9-chloro-1H,1H-perfluorononyl) sulphate 97%

Database IDs

• MDL Number: MFCD00153656
• PubChem SID: 162080744
• PubChem CID: 44717253

CALCULATED PROPERTIES

• Acid pKa: 16.3144
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 11.876963
• LogD (pH = 7.4): 11.876963
• Log P: 11.876963
• Molar Refractivity: 110.9006 cm^3
• Polarizability: 44.794994 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant