bis(2-ethylbutoxy)-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-sulfanylidene-λ5-phosphane

C19H28F5O2PS2 — CID 102462109

IUPACbis(2-ethylbutoxy)-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-sulfanylidene-λ5-phosphane
SMILESCCC(CC)COP(=S)(OCC(CC)CC)SCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H28F5O2PS2/c1-5-12(6-2)9-25-27(28,26-10-13(7-3)8-4)29-11-14-15(20)17(22)19(24)18(23)16(14)21/h12-13H,5-11H2,1-4H3
InChIKeyOYBKXAXPHWRPIU-UHFFFAOYSA-N
MW478.53 g/mol
LogP7.75
Rot. Bonds13

About bis(2-ethylbutoxy)-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-sulfanylidene-λ5-phosphane

bis(2-ethylbutoxy)-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-sulfanylidene-λ5-phosphane (PubChem CID 102462109) has the molecular formula C19H28F5O2PS2 and a molecular weight of 478.53 g/mol. Its IUPAC name is bis(2-ethylbutoxy)-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Namebis(2-ethylbutoxy)-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-sulfanylidene-λ5-phosphane
PubChem CID102462109
Molecular FormulaC19H28F5O2PS2
Molecular Weight478.53 g/mol
Exact Mass478.12
IUPAC Namebis(2-ethylbutoxy)-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-sulfanylidene-λ5-phosphane
SMILESCCC(CC)COP(=S)(OCC(CC)CC)SCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H28F5O2PS2/c1-5-12(6-2)9-25-27(28,26-10-13(7-3)8-4)29-11-14-15(20)17(22)19(24)18(23)16(14)21/h12-13H,5-11H2,1-4H3
InChIKeyOYBKXAXPHWRPIU-UHFFFAOYSA-N
XLogP7.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.53
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-ethylbutoxy)-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-sulfanylidene-λ5-phosphane?
The IUPAC name of bis(2-ethylbutoxy)-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-sulfanylidene-λ5-phosphane (CID 102462109) is bis(2-ethylbutoxy)-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-sulfanylidene-λ5-phosphane.
What is the SMILES notation for bis(2-ethylbutoxy)-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-sulfanylidene-λ5-phosphane?
The canonical SMILES for bis(2-ethylbutoxy)-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-sulfanylidene-λ5-phosphane is CCC(CC)COP(=S)(OCC(CC)CC)SCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of bis(2-ethylbutoxy)-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-sulfanylidene-λ5-phosphane?
The InChIKey is OYBKXAXPHWRPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F5O2PS2/c1-5-12(6-2)9-25-27(28,26-10-13(7-3)8-4)29-11-14-15(20)17(22)19(24)18(23)16(14)21/h12-13H,5-11H2,1-4H3.
What are the key properties of bis(2-ethylbutoxy)-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-sulfanylidene-λ5-phosphane?
bis(2-ethylbutoxy)-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-sulfanylidene-λ5-phosphane has a molecular weight of 478.53 g/mol, XLogP of 7.75, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylbutoxy)-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 102462109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).