(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl) 3-[[5-[[5-[3-oxo-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonoxy)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanylmethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate

C29H22F26N4O6S6 — CID 140692046

About (4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl) 3-[[5-[[5-[3-oxo-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonoxy)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanylmethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate

(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl) 3-[[5-[[5-[3-oxo-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonoxy)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanylmethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate (PubChem CID 140692046) has the molecular formula C29H22F26N4O6S6 and a molecular weight of 1208.87 g/mol. Its IUPAC name is (4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl) 3-[[5-[[5-[3-oxo-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonoxy)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanylmethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate.

Molecular Properties

• Compound Name: (4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl) 3-[[5-[[5-[3-oxo-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonoxy)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanylmethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
• PubChem CID: 140692046
• Molecular Formula: C29H22F26N4O6S6
• Molecular Weight: 1208.87 g/mol
• Exact Mass: 1207.94
• IUPAC Name: (4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl) 3-[[5-[[5-[3-oxo-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonoxy)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanylmethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
• SMILES: O=C(CCSc1nnc(SCSc2nnc(SCCC(=O)OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)s2)s1)OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C29H22F26N4O6S6/c30-18(31,20(34,35)22(38,39)24(42,43)26(46,47)28(50,51)52)5-10(60)7-64-12(62)1-3-66-14-56-58-16(70-14)68-9-69-17-59-57-15(71-17)67-4-2-13(63)65-8-11(61)6-19(32,33)21(36,37)23(40,41)25(44,45)27(48,49)29(53,54)55/h10-11,60-61H,1-9H2
• InChIKey: PXXJXHPQBLXAQY-UHFFFAOYSA-N
• XLogP: 11.26
• TPSA: 144.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1208.87
LogP ≤ 5	11.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl) 3-[[5-[[5-[3-oxo-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonoxy)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanylmethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?

The IUPAC name of (4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl) 3-[[5-[[5-[3-oxo-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonoxy)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanylmethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate (CID 140692046) is (4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl) 3-[[5-[[5-[3-oxo-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonoxy)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanylmethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate.

What is the SMILES notation for (4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl) 3-[[5-[[5-[3-oxo-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonoxy)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanylmethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?

The canonical SMILES for (4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl) 3-[[5-[[5-[3-oxo-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonoxy)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanylmethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate is O=C(CCSc1nnc(SCSc2nnc(SCCC(=O)OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)s2)s1)OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of (4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl) 3-[[5-[[5-[3-oxo-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonoxy)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanylmethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?

The InChIKey is PXXJXHPQBLXAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F26N4O6S6/c30-18(31,20(34,35)22(38,39)24(42,43)26(46,47)28(50,51)52)5-10(60)7-64-12(62)1-3-66-14-56-58-16(70-14)68-9-69-17-59-57-15(71-17)67-4-2-13(63)65-8-11(61)6-19(32,33)21(36,37)23(40,41)25(44,45)27(48,49)29(53,54)55/h10-11,60-61H,1-9H2.

What are the key properties of (4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl) 3-[[5-[[5-[3-oxo-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonoxy)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanylmethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?

(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl) 3-[[5-[[5-[3-oxo-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonoxy)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanylmethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate has a molecular weight of 1208.87 g/mol, XLogP of 11.26, 28 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl) 3-[[5-[[5-[3-oxo-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonoxy)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanylmethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 140692046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).