1,3-bis[3-(11-hydroxyundecylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propyl]-1,3,5-triazinane-2,4,6-trione

C40H60F17N3O7S2 — CID 167138511

IUPAC1,3-bis[3-(11-hydroxyundecylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CCCSCCCCCCCCCCCO)c(=O)n(CC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F)c(=O)n1CCCSCCCCCCCCCCCO
InChIInChI=1S/C40H60F17N3O7S2/c41-33(42,37(50,51)66-39(54,55)35(45,46)40(56,57)67-38(52,53)34(43,44)36(47,48)49)29-60-31(64)58(21-19-27-68-25-17-13-9-5-1-3-7-11-15-23-61)30(63)59(32(60)65)22-20-28-69-26-18-14-10-6-2-4-8-12-16-24-62/h61-62H,1-29H2
InChIKeyJEQYNTSNRKXHDL-UHFFFAOYSA-N
MW1082.03 g/mol
LogP11.30
Rot. Bonds40

About 1,3-bis[3-(11-hydroxyundecylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propyl]-1,3,5-triazinane-2,4,6-trione

1,3-bis[3-(11-hydroxyundecylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 167138511) has the molecular formula C40H60F17N3O7S2 and a molecular weight of 1082.03 g/mol. Its IUPAC name is 1,3-bis[3-(11-hydroxyundecylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-bis[3-(11-hydroxyundecylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID167138511
Molecular FormulaC40H60F17N3O7S2
Molecular Weight1082.03 g/mol
Exact Mass1081.36
IUPAC Name1,3-bis[3-(11-hydroxyundecylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CCCSCCCCCCCCCCCO)c(=O)n(CC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F)c(=O)n1CCCSCCCCCCCCCCCO
InChIInChI=1S/C40H60F17N3O7S2/c41-33(42,37(50,51)66-39(54,55)35(45,46)40(56,57)67-38(52,53)34(43,44)36(47,48)49)29-60-31(64)58(21-19-27-68-25-17-13-9-5-1-3-7-11-15-23-61)30(63)59(32(60)65)22-20-28-69-26-18-14-10-6-2-4-8-12-16-24-62/h61-62H,1-29H2
InChIKeyJEQYNTSNRKXHDL-UHFFFAOYSA-N
XLogP11.30
TPSA124.92 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds40
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001082.03
LogP ≤ 511.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[3-(11-hydroxyundecylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3-bis[3-(11-hydroxyundecylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propyl]-1,3,5-triazinane-2,4,6-trione (CID 167138511) is 1,3-bis[3-(11-hydroxyundecylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3-bis[3-(11-hydroxyundecylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3-bis[3-(11-hydroxyundecylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propyl]-1,3,5-triazinane-2,4,6-trione is O=c1n(CCCSCCCCCCCCCCCO)c(=O)n(CC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F)c(=O)n1CCCSCCCCCCCCCCCO.
What is the InChIKey of 1,3-bis[3-(11-hydroxyundecylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is JEQYNTSNRKXHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H60F17N3O7S2/c41-33(42,37(50,51)66-39(54,55)35(45,46)40(56,57)67-38(52,53)34(43,44)36(47,48)49)29-60-31(64)58(21-19-27-68-25-17-13-9-5-1-3-7-11-15-23-61)30(63)59(32(60)65)22-20-28-69-26-18-14-10-6-2-4-8-12-16-24-62/h61-62H,1-29H2.
What are the key properties of 1,3-bis[3-(11-hydroxyundecylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propyl]-1,3,5-triazinane-2,4,6-trione?
1,3-bis[3-(11-hydroxyundecylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 1082.03 g/mol, XLogP of 11.30, 40 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[3-(11-hydroxyundecylsulfanyl)propyl]-5-[2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 167138511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).