carbon dioxide;3,3-difluorobutan-2-yl benzoate;3,3-difluorobutan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;3,3-difluorobutan-2-yl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;tetrakis(triphenylsulfanium)

C121H114F8O17S4+4 — CID 158685242

IUPACcarbon dioxide;3,3-difluorobutan-2-yl benzoate;3,3-difluorobutan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;3,3-difluorobutan-2-yl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;tetrakis(triphenylsulfanium)
SMILESCC(OC(=O)C1C2CC3OC(=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.CC(OC(=O)c1ccccc1)C(C)(F)F.O=C=O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15S.C13H16F2O4.C12H14F2O5.C12H12F2O4.C11H12F2O2.CO2/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5(13(2,14)15)18-11(16)9-6-3-7-8(4-6)19-12(17)10(7)9;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;1-8(11(2,12)13)15-10(14)9-6-4-3-5-7-9;2-1-3/h4*1-15H;5-10H,3-4H2,1-2H3;4-9H,3H2,1-2H3;3-7H,1-2H3,(H,15,16);3-8H,1-2H3;/q4*+1;;;;;
InChIKeyIFQQITSEBOHBMG-UHFFFAOYSA-N
MW2120.48 g/mol
LogP26.69
Rot. Bonds25

About carbon dioxide;3,3-difluorobutan-2-yl benzoate;3,3-difluorobutan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;3,3-difluorobutan-2-yl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;tetrakis(triphenylsulfanium)

carbon dioxide;3,3-difluorobutan-2-yl benzoate;3,3-difluorobutan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;3,3-difluorobutan-2-yl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;tetrakis(triphenylsulfanium) (PubChem CID 158685242) has the molecular formula C121H114F8O17S4+4 and a molecular weight of 2120.48 g/mol. Its IUPAC name is carbon dioxide;3,3-difluorobutan-2-yl benzoate;3,3-difluorobutan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;3,3-difluorobutan-2-yl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;tetrakis(triphenylsulfanium).

Molecular Properties

Compound Namecarbon dioxide;3,3-difluorobutan-2-yl benzoate;3,3-difluorobutan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;3,3-difluorobutan-2-yl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;tetrakis(triphenylsulfanium)
PubChem CID158685242
Molecular FormulaC121H114F8O17S4+4
Molecular Weight2120.48 g/mol
Exact Mass2118.68
IUPAC Namecarbon dioxide;3,3-difluorobutan-2-yl benzoate;3,3-difluorobutan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;3,3-difluorobutan-2-yl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;tetrakis(triphenylsulfanium)
SMILESCC(OC(=O)C1C2CC3OC(=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.CC(OC(=O)c1ccccc1)C(C)(F)F.O=C=O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15S.C13H16F2O4.C12H14F2O5.C12H12F2O4.C11H12F2O2.CO2/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5(13(2,14)15)18-11(16)9-6-3-7-8(4-6)19-12(17)10(7)9;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;1-8(11(2,12)13)15-10(14)9-6-4-3-5-7-9;2-1-3/h4*1-15H;5-10H,3-4H2,1-2H3;4-9H,3H2,1-2H3;3-7H,1-2H3,(H,15,16);3-8H,1-2H3;/q4*+1;;;;;
InChIKeyIFQQITSEBOHBMG-UHFFFAOYSA-N
XLogP26.69
TPSA238.47 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002120.48
LogP ≤ 526.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze carbon dioxide;3,3-difluorobutan-2-yl benzoate;3,3-difluorobutan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;3,3-difluorobutan-2-yl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;tetrakis(triphenylsulfanium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;3,3-difluorobutan-2-yl benzoate;3,3-difluorobutan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;3,3-difluorobutan-2-yl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;tetrakis(triphenylsulfanium)?
The IUPAC name of carbon dioxide;3,3-difluorobutan-2-yl benzoate;3,3-difluorobutan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;3,3-difluorobutan-2-yl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;tetrakis(triphenylsulfanium) (CID 158685242) is carbon dioxide;3,3-difluorobutan-2-yl benzoate;3,3-difluorobutan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;3,3-difluorobutan-2-yl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;tetrakis(triphenylsulfanium).
What is the SMILES notation for carbon dioxide;3,3-difluorobutan-2-yl benzoate;3,3-difluorobutan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;3,3-difluorobutan-2-yl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;tetrakis(triphenylsulfanium)?
The canonical SMILES for carbon dioxide;3,3-difluorobutan-2-yl benzoate;3,3-difluorobutan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;3,3-difluorobutan-2-yl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;tetrakis(triphenylsulfanium) is CC(OC(=O)C1C2CC3OC(=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.CC(OC(=O)c1ccccc1)C(C)(F)F.O=C=O.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 carbon dioxide;3,3-difluorobutan-2-yl benzoate;3,3-difluorobutan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;3,3-difluorobutan-2-yl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;tetrakis(triphenylsulfanium)?
The InChIKey is IFQQITSEBOHBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/4C18H15S.C13H16F2O4.C12H14F2O5.C12H12F2O4.C11H12F2O2.CO2/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5(13(2,14)15)18-11(16)9-6-3-7-8(4-6)19-12(17)10(7)9;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;1-8(11(2,12)13)15-10(14)9-6-4-3-5-7-9;2-1-3/h4*1-15H;5-10H,3-4H2,1-2H3;4-9H,3H2,1-2H3;3-7H,1-2H3,(H,15,16);3-8H,1-2H3;/q4*+1;;;;;.
What are the key properties of carbon dioxide;3,3-difluorobutan-2-yl benzoate;3,3-difluorobutan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;3,3-difluorobutan-2-yl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;tetrakis(triphenylsulfanium)?
carbon dioxide;3,3-difluorobutan-2-yl benzoate;3,3-difluorobutan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;3,3-difluorobutan-2-yl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;tetrakis(triphenylsulfanium) has a molecular weight of 2120.48 g/mol, XLogP of 26.69, 25 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;3,3-difluorobutan-2-yl benzoate;3,3-difluorobutan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;3,3-difluorobutan-2-yl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;tetrakis(triphenylsulfanium) is sourced from PubChem (CID 158685242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).