1,4-dithiaspiro[4.5]decan-6-yl 2,2-difluoropropanoate;(3'-hydroxyspiro[1,3-dioxolane-2,6'-adamantane]-1'-yl) 2,2-difluoropropanoate;spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl 2,2-difluoropropanoate;spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate;spiro[1,3-dithiolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl 2,2-difluoropropanoate;pentakis(triphenylsulfanium)

C156H165F10O15S11+5 — CID 159329299

IUPAC1,4-dithiaspiro[4.5]decan-6-yl 2,2-difluoropropanoate;(3'-hydroxyspiro[1,3-dioxolane-2,6'-adamantane]-1'-yl) 2,2-difluoropropanoate;spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl 2,2-difluoropropanoate;spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate;spiro[1,3-dithiolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl 2,2-difluoropropanoate;pentakis(triphenylsulfanium)
SMILESCC(F)(F)C(=O)OC12CC3CC(C1)C1(SCCS1)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(O)(CC(C1)C31OCCO1)C2.CC(F)(F)C(=O)OC1C2CCC(C2)C12OCCCO2.CC(F)(F)C(=O)OC1C2CCC(C2)C12SCCS2.CC(F)(F)C(=O)OC1CCCCC12SCCS2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/5C18H15S.C15H20F2O5.C15H20F2O2S2.C13H18F2O4.C12H16F2O2S2.C11H16F2O2S2/c5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12(16,17)11(18)22-14-6-9-4-13(19,8-14)5-10(7-14)15(9)20-2-3-21-15;1-13(16,17)12(18)19-14-6-9-4-10(7-14)15(11(5-9)8-14)20-2-3-21-15;1-12(14,15)11(16)19-10-8-3-4-9(7-8)13(10)17-5-2-6-18-13;1-11(13,14)10(15)16-9-7-2-3-8(6-7)12(9)17-4-5-18-12;1-10(12,13)9(14)15-8-4-2-3-5-11(8)16-6-7-17-11/h5*1-15H;9-10,19H,2-8H2,1H3;9-11H,2-8H2,1H3;8-10H,2-7H2,1H3;7-9H,2-6H2,1H3;8H,2-7H2,1H3/q5*+1;;;;;
InChIKeyLETRBHZVONEOLC-UHFFFAOYSA-N
MW2822.74 g/mol
LogP38.05
Rot. Bonds25

About 1,4-dithiaspiro[4.5]decan-6-yl 2,2-difluoropropanoate;(3'-hydroxyspiro[1,3-dioxolane-2,6'-adamantane]-1'-yl) 2,2-difluoropropanoate;spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl 2,2-difluoropropanoate;spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate;spiro[1,3-dithiolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl 2,2-difluoropropanoate;pentakis(triphenylsulfanium)

1,4-dithiaspiro[4.5]decan-6-yl 2,2-difluoropropanoate;(3'-hydroxyspiro[1,3-dioxolane-2,6'-adamantane]-1'-yl) 2,2-difluoropropanoate;spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl 2,2-difluoropropanoate;spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate;spiro[1,3-dithiolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl 2,2-difluoropropanoate;pentakis(triphenylsulfanium) (PubChem CID 159329299) has the molecular formula C156H165F10O15S11+5 and a molecular weight of 2822.74 g/mol. Its IUPAC name is 1,4-dithiaspiro[4.5]decan-6-yl 2,2-difluoropropanoate;(3'-hydroxyspiro[1,3-dioxolane-2,6'-adamantane]-1'-yl) 2,2-difluoropropanoate;spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl 2,2-difluoropropanoate;spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate;spiro[1,3-dithiolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl 2,2-difluoropropanoate;pentakis(triphenylsulfanium).

Molecular Properties

Compound Name1,4-dithiaspiro[4.5]decan-6-yl 2,2-difluoropropanoate;(3'-hydroxyspiro[1,3-dioxolane-2,6'-adamantane]-1'-yl) 2,2-difluoropropanoate;spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl 2,2-difluoropropanoate;spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate;spiro[1,3-dithiolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl 2,2-difluoropropanoate;pentakis(triphenylsulfanium)
PubChem CID159329299
Molecular FormulaC156H165F10O15S11+5
Molecular Weight2822.74 g/mol
Exact Mass2819.89
IUPAC Name1,4-dithiaspiro[4.5]decan-6-yl 2,2-difluoropropanoate;(3'-hydroxyspiro[1,3-dioxolane-2,6'-adamantane]-1'-yl) 2,2-difluoropropanoate;spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl 2,2-difluoropropanoate;spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate;spiro[1,3-dithiolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl 2,2-difluoropropanoate;pentakis(triphenylsulfanium)
SMILESCC(F)(F)C(=O)OC12CC3CC(C1)C1(SCCS1)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(O)(CC(C1)C31OCCO1)C2.CC(F)(F)C(=O)OC1C2CCC(C2)C12OCCCO2.CC(F)(F)C(=O)OC1C2CCC(C2)C12SCCS2.CC(F)(F)C(=O)OC1CCCCC12SCCS2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/5C18H15S.C15H20F2O5.C15H20F2O2S2.C13H18F2O4.C12H16F2O2S2.C11H16F2O2S2/c5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12(16,17)11(18)22-14-6-9-4-13(19,8-14)5-10(7-14)15(9)20-2-3-21-15;1-13(16,17)12(18)19-14-6-9-4-10(7-14)15(11(5-9)8-14)20-2-3-21-15;1-12(14,15)11(16)19-10-8-3-4-9(7-8)13(10)17-5-2-6-18-13;1-11(13,14)10(15)16-9-7-2-3-8(6-7)12(9)17-4-5-18-12;1-10(12,13)9(14)15-8-4-2-3-5-11(8)16-6-7-17-11/h5*1-15H;9-10,19H,2-8H2,1H3;9-11H,2-8H2,1H3;8-10H,2-7H2,1H3;7-9H,2-6H2,1H3;8H,2-7H2,1H3/q5*+1;;;;;
InChIKeyLETRBHZVONEOLC-UHFFFAOYSA-N
XLogP38.05
TPSA188.65 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds25
Heavy Atoms192
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002822.74
LogP ≤ 538.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze 1,4-dithiaspiro[4.5]decan-6-yl 2,2-difluoropropanoate;(3'-hydroxyspiro[1,3-dioxolane-2,6'-adamantane]-1'-yl) 2,2-difluoropropanoate;spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl 2,2-difluoropropanoate;spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate;spiro[1,3-dithiolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl 2,2-difluoropropanoate;pentakis(triphenylsulfanium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,4-dithiaspiro[4.5]decan-6-yl 2,2-difluoropropanoate;(3'-hydroxyspiro[1,3-dioxolane-2,6'-adamantane]-1'-yl) 2,2-difluoropropanoate;spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl 2,2-difluoropropanoate;spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate;spiro[1,3-dithiolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl 2,2-difluoropropanoate;pentakis(triphenylsulfanium)?
The IUPAC name of 1,4-dithiaspiro[4.5]decan-6-yl 2,2-difluoropropanoate;(3'-hydroxyspiro[1,3-dioxolane-2,6'-adamantane]-1'-yl) 2,2-difluoropropanoate;spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl 2,2-difluoropropanoate;spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate;spiro[1,3-dithiolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl 2,2-difluoropropanoate;pentakis(triphenylsulfanium) (CID 159329299) is 1,4-dithiaspiro[4.5]decan-6-yl 2,2-difluoropropanoate;(3'-hydroxyspiro[1,3-dioxolane-2,6'-adamantane]-1'-yl) 2,2-difluoropropanoate;spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl 2,2-difluoropropanoate;spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate;spiro[1,3-dithiolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl 2,2-difluoropropanoate;pentakis(triphenylsulfanium).
What is the SMILES notation for 1,4-dithiaspiro[4.5]decan-6-yl 2,2-difluoropropanoate;(3'-hydroxyspiro[1,3-dioxolane-2,6'-adamantane]-1'-yl) 2,2-difluoropropanoate;spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl 2,2-difluoropropanoate;spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate;spiro[1,3-dithiolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl 2,2-difluoropropanoate;pentakis(triphenylsulfanium)?
The canonical SMILES for 1,4-dithiaspiro[4.5]decan-6-yl 2,2-difluoropropanoate;(3'-hydroxyspiro[1,3-dioxolane-2,6'-adamantane]-1'-yl) 2,2-difluoropropanoate;spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl 2,2-difluoropropanoate;spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate;spiro[1,3-dithiolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl 2,2-difluoropropanoate;pentakis(triphenylsulfanium) is CC(F)(F)C(=O)OC12CC3CC(C1)C1(SCCS1)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(O)(CC(C1)C31OCCO1)C2.CC(F)(F)C(=O)OC1C2CCC(C2)C12OCCCO2.CC(F)(F)C(=O)OC1C2CCC(C2)C12SCCS2.CC(F)(F)C(=O)OC1CCCCC12SCCS2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,4-dithiaspiro[4.5]decan-6-yl 2,2-difluoropropanoate;(3'-hydroxyspiro[1,3-dioxolane-2,6'-adamantane]-1'-yl) 2,2-difluoropropanoate;spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl 2,2-difluoropropanoate;spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate;spiro[1,3-dithiolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl 2,2-difluoropropanoate;pentakis(triphenylsulfanium)?
The InChIKey is LETRBHZVONEOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/5C18H15S.C15H20F2O5.C15H20F2O2S2.C13H18F2O4.C12H16F2O2S2.C11H16F2O2S2/c5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12(16,17)11(18)22-14-6-9-4-13(19,8-14)5-10(7-14)15(9)20-2-3-21-15;1-13(16,17)12(18)19-14-6-9-4-10(7-14)15(11(5-9)8-14)20-2-3-21-15;1-12(14,15)11(16)19-10-8-3-4-9(7-8)13(10)17-5-2-6-18-13;1-11(13,14)10(15)16-9-7-2-3-8(6-7)12(9)17-4-5-18-12;1-10(12,13)9(14)15-8-4-2-3-5-11(8)16-6-7-17-11/h5*1-15H;9-10,19H,2-8H2,1H3;9-11H,2-8H2,1H3;8-10H,2-7H2,1H3;7-9H,2-6H2,1H3;8H,2-7H2,1H3/q5*+1;;;;;.
What are the key properties of 1,4-dithiaspiro[4.5]decan-6-yl 2,2-difluoropropanoate;(3'-hydroxyspiro[1,3-dioxolane-2,6'-adamantane]-1'-yl) 2,2-difluoropropanoate;spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl 2,2-difluoropropanoate;spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate;spiro[1,3-dithiolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl 2,2-difluoropropanoate;pentakis(triphenylsulfanium)?
1,4-dithiaspiro[4.5]decan-6-yl 2,2-difluoropropanoate;(3'-hydroxyspiro[1,3-dioxolane-2,6'-adamantane]-1'-yl) 2,2-difluoropropanoate;spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl 2,2-difluoropropanoate;spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate;spiro[1,3-dithiolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl 2,2-difluoropropanoate;pentakis(triphenylsulfanium) has a molecular weight of 2822.74 g/mol, XLogP of 38.05, 25 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dithiaspiro[4.5]decan-6-yl 2,2-difluoropropanoate;(3'-hydroxyspiro[1,3-dioxolane-2,6'-adamantane]-1'-yl) 2,2-difluoropropanoate;spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl 2,2-difluoropropanoate;spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate;spiro[1,3-dithiolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl 2,2-difluoropropanoate;pentakis(triphenylsulfanium) is sourced from PubChem (CID 159329299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).