3,3-difluorobutan-2-yl 2-oxoadamantane-1-carboxylate;3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;3,3-difluorobutan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;3,3-difluorobutan-2-yl 4-oxotricyclo[4.2.1.03,7]nonane-2-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;pentakis(triphenylsulfanium)

C158H159F10O18S5+5 — CID 158146216

IUPAC3,3-difluorobutan-2-yl 2-oxoadamantane-1-carboxylate;3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;3,3-difluorobutan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;3,3-difluorobutan-2-yl 4-oxotricyclo[4.2.1.03,7]nonane-2-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;pentakis(triphenylsulfanium)
SMILESCC(OC(=O)C12CC3CC(C1)C(=O)C(C3)C2)C(C)(F)F.CC(OC(=O)C12CC3CC(CC(C3)C1=O)C2)C(C)(F)F.CC(OC(=O)C1C2CC3CC(=O)C1C3C2)C(C)(F)F.CC(OC(=O)C1C2CC3OC(=O)C1C3O2)C(C)(F)F.CC(OC(=O)c1ccc(C(=O)O)cc1)C(C)(F)F.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.2C15H20F2O3.C14H18F2O3.C12H14F2O5.C12H12F2O4/c5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(14(2,16)17)20-13(19)15-6-9-3-10(7-15)5-11(4-9)12(15)18;1-8(14(2,16)17)20-13(19)15-5-9-3-10(6-15)12(18)11(4-9)7-15;1-6(14(2,15)16)19-13(18)11-8-3-7-5-10(17)12(11)9(7)4-8;1-4(12(2,13)14)17-10(15)7-5-3-6-9(18-5)8(7)11(16)19-6;1-7(12(2,13)14)18-11(17)9-5-3-8(4-6-9)10(15)16/h5*1-15H;2*8-11H,3-7H2,1-2H3;6-9,11-12H,3-5H2,1-2H3;4-9H,3H2,1-2H3;3-7H,1-2H3,(H,15,16)/q5*+1;;;;;
InChIKeyFUNXVYBAVJPNKG-UHFFFAOYSA-N
MW2696.31 g/mol
LogP35.77
Rot. Bonds31

About 3,3-difluorobutan-2-yl 2-oxoadamantane-1-carboxylate;3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;3,3-difluorobutan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;3,3-difluorobutan-2-yl 4-oxotricyclo[4.2.1.03,7]nonane-2-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;pentakis(triphenylsulfanium)

3,3-difluorobutan-2-yl 2-oxoadamantane-1-carboxylate;3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;3,3-difluorobutan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;3,3-difluorobutan-2-yl 4-oxotricyclo[4.2.1.03,7]nonane-2-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;pentakis(triphenylsulfanium) (PubChem CID 158146216) has the molecular formula C158H159F10O18S5+5 and a molecular weight of 2696.31 g/mol. Its IUPAC name is 3,3-difluorobutan-2-yl 2-oxoadamantane-1-carboxylate;3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;3,3-difluorobutan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;3,3-difluorobutan-2-yl 4-oxotricyclo[4.2.1.03,7]nonane-2-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;pentakis(triphenylsulfanium).

Molecular Properties

Compound Name3,3-difluorobutan-2-yl 2-oxoadamantane-1-carboxylate;3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;3,3-difluorobutan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;3,3-difluorobutan-2-yl 4-oxotricyclo[4.2.1.03,7]nonane-2-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;pentakis(triphenylsulfanium)
PubChem CID158146216
Molecular FormulaC158H159F10O18S5+5
Molecular Weight2696.31 g/mol
Exact Mass2693.99
IUPAC Name3,3-difluorobutan-2-yl 2-oxoadamantane-1-carboxylate;3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;3,3-difluorobutan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;3,3-difluorobutan-2-yl 4-oxotricyclo[4.2.1.03,7]nonane-2-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;pentakis(triphenylsulfanium)
SMILESCC(OC(=O)C12CC3CC(C1)C(=O)C(C3)C2)C(C)(F)F.CC(OC(=O)C12CC3CC(CC(C3)C1=O)C2)C(C)(F)F.CC(OC(=O)C1C2CC3CC(=O)C1C3C2)C(C)(F)F.CC(OC(=O)C1C2CC3OC(=O)C1C3O2)C(C)(F)F.CC(OC(=O)c1ccc(C(=O)O)cc1)C(C)(F)F.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.2C15H20F2O3.C14H18F2O3.C12H14F2O5.C12H12F2O4/c5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(14(2,16)17)20-13(19)15-6-9-3-10(7-15)5-11(4-9)12(15)18;1-8(14(2,16)17)20-13(19)15-5-9-3-10(6-15)12(18)11(4-9)7-15;1-6(14(2,15)16)19-13(18)11-8-3-7-5-10(17)12(11)9(7)4-8;1-4(12(2,13)14)17-10(15)7-5-3-6-9(18-5)8(7)11(16)19-6;1-7(12(2,13)14)18-11(17)9-5-3-8(4-6-9)10(15)16/h5*1-15H;2*8-11H,3-7H2,1-2H3;6-9,11-12H,3-5H2,1-2H3;4-9H,3H2,1-2H3;3-7H,1-2H3,(H,15,16)/q5*+1;;;;;
InChIKeyFUNXVYBAVJPNKG-UHFFFAOYSA-N
XLogP35.77
TPSA255.54 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds31
Heavy Atoms191
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002696.31
LogP ≤ 535.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze 3,3-difluorobutan-2-yl 2-oxoadamantane-1-carboxylate;3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;3,3-difluorobutan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;3,3-difluorobutan-2-yl 4-oxotricyclo[4.2.1.03,7]nonane-2-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;pentakis(triphenylsulfanium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluorobutan-2-yl 2-oxoadamantane-1-carboxylate;3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;3,3-difluorobutan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;3,3-difluorobutan-2-yl 4-oxotricyclo[4.2.1.03,7]nonane-2-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;pentakis(triphenylsulfanium)?
The IUPAC name of 3,3-difluorobutan-2-yl 2-oxoadamantane-1-carboxylate;3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;3,3-difluorobutan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;3,3-difluorobutan-2-yl 4-oxotricyclo[4.2.1.03,7]nonane-2-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;pentakis(triphenylsulfanium) (CID 158146216) is 3,3-difluorobutan-2-yl 2-oxoadamantane-1-carboxylate;3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;3,3-difluorobutan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;3,3-difluorobutan-2-yl 4-oxotricyclo[4.2.1.03,7]nonane-2-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;pentakis(triphenylsulfanium).
What is the SMILES notation for 3,3-difluorobutan-2-yl 2-oxoadamantane-1-carboxylate;3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;3,3-difluorobutan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;3,3-difluorobutan-2-yl 4-oxotricyclo[4.2.1.03,7]nonane-2-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;pentakis(triphenylsulfanium)?
The canonical SMILES for 3,3-difluorobutan-2-yl 2-oxoadamantane-1-carboxylate;3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;3,3-difluorobutan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;3,3-difluorobutan-2-yl 4-oxotricyclo[4.2.1.03,7]nonane-2-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;pentakis(triphenylsulfanium) is CC(OC(=O)C12CC3CC(C1)C(=O)C(C3)C2)C(C)(F)F.CC(OC(=O)C12CC3CC(CC(C3)C1=O)C2)C(C)(F)F.CC(OC(=O)C1C2CC3CC(=O)C1C3C2)C(C)(F)F.CC(OC(=O)C1C2CC3OC(=O)C1C3O2)C(C)(F)F.CC(OC(=O)c1ccc(C(=O)O)cc1)C(C)(F)F.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 3,3-difluorobutan-2-yl 2-oxoadamantane-1-carboxylate;3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;3,3-difluorobutan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;3,3-difluorobutan-2-yl 4-oxotricyclo[4.2.1.03,7]nonane-2-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;pentakis(triphenylsulfanium)?
The InChIKey is FUNXVYBAVJPNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/5C18H15S.2C15H20F2O3.C14H18F2O3.C12H14F2O5.C12H12F2O4/c5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(14(2,16)17)20-13(19)15-6-9-3-10(7-15)5-11(4-9)12(15)18;1-8(14(2,16)17)20-13(19)15-5-9-3-10(6-15)12(18)11(4-9)7-15;1-6(14(2,15)16)19-13(18)11-8-3-7-5-10(17)12(11)9(7)4-8;1-4(12(2,13)14)17-10(15)7-5-3-6-9(18-5)8(7)11(16)19-6;1-7(12(2,13)14)18-11(17)9-5-3-8(4-6-9)10(15)16/h5*1-15H;2*8-11H,3-7H2,1-2H3;6-9,11-12H,3-5H2,1-2H3;4-9H,3H2,1-2H3;3-7H,1-2H3,(H,15,16)/q5*+1;;;;;.
What are the key properties of 3,3-difluorobutan-2-yl 2-oxoadamantane-1-carboxylate;3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;3,3-difluorobutan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;3,3-difluorobutan-2-yl 4-oxotricyclo[4.2.1.03,7]nonane-2-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;pentakis(triphenylsulfanium)?
3,3-difluorobutan-2-yl 2-oxoadamantane-1-carboxylate;3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;3,3-difluorobutan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;3,3-difluorobutan-2-yl 4-oxotricyclo[4.2.1.03,7]nonane-2-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;pentakis(triphenylsulfanium) has a molecular weight of 2696.31 g/mol, XLogP of 35.77, 31 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluorobutan-2-yl 2-oxoadamantane-1-carboxylate;3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;3,3-difluorobutan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;3,3-difluorobutan-2-yl 4-oxotricyclo[4.2.1.03,7]nonane-2-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;pentakis(triphenylsulfanium) is sourced from PubChem (CID 158146216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).