2,3-bis[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)sulfanyl]-1,4-dihydronaphthalene-1,4-dione

• ChemBase ID: 15940
• Molecular Formular: C30H12F34O2S2
• Molecular Mass: 1114.4907888
• Monoisotopic Mass: 1113.9735811
• SMILES: C1(=O)C(=C(C(=O)c2ccccc12)SCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)SCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(CCSC1=C(SCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)c2c(C1=O)cccc2)F
• InChI: InChI=1S/C30H12F34O2S2/c31-15(32,17(35,36)19(39,40)21(43,44)23(47,48)25(51,52)27(55,56)29(59,60)61)5-7-67-13-11(65)9-3-1-2-4-10(9)12(66)14(13)68-8-6-16(33,34)18(37,38)20(41,42)22(45,46)24(49,50)26(53,54)28(57,58)30(62,63)64/h1-4H,5-8H2
• InChIKey: CYGQCILCQIQNLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-bis[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)sulfanyl]-1,4-dihydronaphthalene-1,4-dione
• IUPAC Traditional name: 2,3-bis[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)sulfanyl]naphthalene-1,4-dione
• Synonyms: 2,3-Bis(1H,1H,2H,2H-perfluorodecylthio)-1,4-naphthoquinone

Database IDs

• MDL Number: MFCD06656507
• PubChem SID: 160979247
• PubChem CID: 45075144

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 14.31029
• LogD (pH = 7.4): 14.31029
• Log P: 14.31029
• Molar Refractivity: 156.9282 cm^3
• Polarizability: 58.093502 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%