2,4-bis[4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]-2,4-disulfido-1,3,2,4-dithiadiphosphetane-2,4-diium

C36H24F34O2P2S4 — CID 102181116

IUPAC2,4-bis[4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]-2,4-disulfido-1,3,2,4-dithiadiphosphetane-2,4-diium
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCOc1ccc([P+]2([S-])S[P+]([S-])(c3ccc(OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)S2)cc1
InChIInChI=1S/C36H24F34O2P2S4/c37-21(38,23(41,42)25(45,46)27(49,50)29(53,54)31(57,58)33(61,62)35(65,66)67)13-1-3-15-71-17-5-9-19(10-6-17)73(75)77-74(76,78-73)20-11-7-18(8-12-20)72-16-4-2-14-22(39,40)24(43,44)26(47,48)28(51,52)30(55,56)32(59,60)34(63,64)36(68,69)70/h5-12H,1-4,13-16H2
InChIKeyDLPORSUEUIUHRW-UHFFFAOYSA-N
MW1324.73 g/mol
LogP17.85
Rot. Bonds26

About 2,4-bis[4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]-2,4-disulfido-1,3,2,4-dithiadiphosphetane-2,4-diium

2,4-bis[4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]-2,4-disulfido-1,3,2,4-dithiadiphosphetane-2,4-diium (PubChem CID 102181116) has the molecular formula C36H24F34O2P2S4 and a molecular weight of 1324.73 g/mol. Its IUPAC name is 2,4-bis[4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]-2,4-disulfido-1,3,2,4-dithiadiphosphetane-2,4-diium.

Molecular Properties

Compound Name2,4-bis[4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]-2,4-disulfido-1,3,2,4-dithiadiphosphetane-2,4-diium
PubChem CID102181116
Molecular FormulaC36H24F34O2P2S4
Molecular Weight1324.73 g/mol
Exact Mass1323.96
IUPAC Name2,4-bis[4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]-2,4-disulfido-1,3,2,4-dithiadiphosphetane-2,4-diium
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCOc1ccc([P+]2([S-])S[P+]([S-])(c3ccc(OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)S2)cc1
InChIInChI=1S/C36H24F34O2P2S4/c37-21(38,23(41,42)25(45,46)27(49,50)29(53,54)31(57,58)33(61,62)35(65,66)67)13-1-3-15-71-17-5-9-19(10-6-17)73(75)77-74(76,78-73)20-11-7-18(8-12-20)72-16-4-2-14-22(39,40)24(43,44)26(47,48)28(51,52)30(55,56)32(59,60)34(63,64)36(68,69)70/h5-12H,1-4,13-16H2
InChIKeyDLPORSUEUIUHRW-UHFFFAOYSA-N
XLogP17.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001324.73
LogP ≤ 517.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze 2,4-bis[4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]-2,4-disulfido-1,3,2,4-dithiadiphosphetane-2,4-diium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]-2,4-disulfido-1,3,2,4-dithiadiphosphetane-2,4-diium?
The IUPAC name of 2,4-bis[4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]-2,4-disulfido-1,3,2,4-dithiadiphosphetane-2,4-diium (CID 102181116) is 2,4-bis[4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]-2,4-disulfido-1,3,2,4-dithiadiphosphetane-2,4-diium.
What is the SMILES notation for 2,4-bis[4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]-2,4-disulfido-1,3,2,4-dithiadiphosphetane-2,4-diium?
The canonical SMILES for 2,4-bis[4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]-2,4-disulfido-1,3,2,4-dithiadiphosphetane-2,4-diium is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCOc1ccc([P+]2([S-])S[P+]([S-])(c3ccc(OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)S2)cc1.
What is the InChIKey of 2,4-bis[4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]-2,4-disulfido-1,3,2,4-dithiadiphosphetane-2,4-diium?
The InChIKey is DLPORSUEUIUHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24F34O2P2S4/c37-21(38,23(41,42)25(45,46)27(49,50)29(53,54)31(57,58)33(61,62)35(65,66)67)13-1-3-15-71-17-5-9-19(10-6-17)73(75)77-74(76,78-73)20-11-7-18(8-12-20)72-16-4-2-14-22(39,40)24(43,44)26(47,48)28(51,52)30(55,56)32(59,60)34(63,64)36(68,69)70/h5-12H,1-4,13-16H2.
What are the key properties of 2,4-bis[4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]-2,4-disulfido-1,3,2,4-dithiadiphosphetane-2,4-diium?
2,4-bis[4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]-2,4-disulfido-1,3,2,4-dithiadiphosphetane-2,4-diium has a molecular weight of 1324.73 g/mol, XLogP of 17.85, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]-2,4-disulfido-1,3,2,4-dithiadiphosphetane-2,4-diium is sourced from PubChem (CID 102181116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).