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

C187H184F12O23S6+6 — CID 159237385

IUPACcarbon dioxide;3,3-difluorobutan-2-yl benzoate;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 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;hexakis(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)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.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/6C18H15S.2C15H20F2O3.C13H16F2O4.C12H14F2O5.C12H12F2O4.C11H12F2O2.CO2/c6*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;1-5(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/h6*1-15H;2*8-11H,3-7H2,1-2H3;5-10H,3-4H2,1-2H3;4-9H,3H2,1-2H3;3-7H,1-2H3,(H,15,16);3-8H,1-2H3;/q6*+1;;;;;;;
InChIKeyKTQOMIPTAJEERR-UHFFFAOYSA-N
MW3219.88 g/mol
LogP42.19
Rot. Bonds37

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

carbon dioxide;3,3-difluorobutan-2-yl benzoate;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 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;hexakis(triphenylsulfanium) (PubChem CID 159237385) has the molecular formula C187H184F12O23S6+6 and a molecular weight of 3219.88 g/mol. Its IUPAC name is carbon dioxide;3,3-difluorobutan-2-yl benzoate;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 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;hexakis(triphenylsulfanium).

Molecular Properties

Compound Namecarbon dioxide;3,3-difluorobutan-2-yl benzoate;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 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;hexakis(triphenylsulfanium)
PubChem CID159237385
Molecular FormulaC187H184F12O23S6+6
Molecular Weight3219.88 g/mol
Exact Mass3217.13
IUPAC Namecarbon dioxide;3,3-difluorobutan-2-yl benzoate;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 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;hexakis(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)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.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/6C18H15S.2C15H20F2O3.C13H16F2O4.C12H14F2O5.C12H12F2O4.C11H12F2O2.CO2/c6*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;1-5(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/h6*1-15H;2*8-11H,3-7H2,1-2H3;5-10H,3-4H2,1-2H3;4-9H,3H2,1-2H3;3-7H,1-2H3,(H,15,16);3-8H,1-2H3;/q6*+1;;;;;;;
InChIKeyKTQOMIPTAJEERR-UHFFFAOYSA-N
XLogP42.19
TPSA325.21 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds37
Heavy Atoms228
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003219.88
LogP ≤ 542.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

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 carbon dioxide;3,3-difluorobutan-2-yl benzoate;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 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;hexakis(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 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 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;hexakis(triphenylsulfanium)?
The IUPAC name of carbon dioxide;3,3-difluorobutan-2-yl benzoate;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 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;hexakis(triphenylsulfanium) (CID 159237385) is carbon dioxide;3,3-difluorobutan-2-yl benzoate;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 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;hexakis(triphenylsulfanium).
What is the SMILES notation for carbon dioxide;3,3-difluorobutan-2-yl benzoate;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 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;hexakis(triphenylsulfanium)?
The canonical SMILES for carbon dioxide;3,3-difluorobutan-2-yl benzoate;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 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;hexakis(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)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.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 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 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;hexakis(triphenylsulfanium)?
The InChIKey is KTQOMIPTAJEERR-UHFFFAOYSA-N. The full InChI is InChI=1S/6C18H15S.2C15H20F2O3.C13H16F2O4.C12H14F2O5.C12H12F2O4.C11H12F2O2.CO2/c6*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;1-5(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/h6*1-15H;2*8-11H,3-7H2,1-2H3;5-10H,3-4H2,1-2H3;4-9H,3H2,1-2H3;3-7H,1-2H3,(H,15,16);3-8H,1-2H3;/q6*+1;;;;;;;.
What are the key properties of carbon dioxide;3,3-difluorobutan-2-yl benzoate;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 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;hexakis(triphenylsulfanium)?
carbon dioxide;3,3-difluorobutan-2-yl benzoate;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 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;hexakis(triphenylsulfanium) has a molecular weight of 3219.88 g/mol, XLogP of 42.19, 37 rotatable bonds, 1 hydrogen bond donors, and 22 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 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 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;hexakis(triphenylsulfanium) is sourced from PubChem (CID 159237385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).