tris(carbon dioxide);3,3-difluorobutan-2-yl benzoate;3,3-difluorobutan-2-yl bicyclo[2.2.1]heptane-2-carboxylate;3,3-difluorobutan-2-yl cyclohexanecarboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;tetrakis(triphenylsulfanium)

C121H120F8O16S4+4 — CID 158327752

About tris(carbon dioxide);3,3-difluorobutan-2-yl benzoate;3,3-difluorobutan-2-yl bicyclo[2.2.1]heptane-2-carboxylate;3,3-difluorobutan-2-yl cyclohexanecarboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;tetrakis(triphenylsulfanium)

tris(carbon dioxide);3,3-difluorobutan-2-yl benzoate;3,3-difluorobutan-2-yl bicyclo[2.2.1]heptane-2-carboxylate;3,3-difluorobutan-2-yl cyclohexanecarboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;tetrakis(triphenylsulfanium) (PubChem CID 158327752) has the molecular formula C121H120F8O16S4+4 and a molecular weight of 2110.53 g/mol. Its IUPAC name is tris(carbon dioxide);3,3-difluorobutan-2-yl benzoate;3,3-difluorobutan-2-yl bicyclo[2.2.1]heptane-2-carboxylate;3,3-difluorobutan-2-yl cyclohexanecarboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;tetrakis(triphenylsulfanium).

Molecular Properties

• Compound Name: tris(carbon dioxide);3,3-difluorobutan-2-yl benzoate;3,3-difluorobutan-2-yl bicyclo[2.2.1]heptane-2-carboxylate;3,3-difluorobutan-2-yl cyclohexanecarboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;tetrakis(triphenylsulfanium)
• PubChem CID: 158327752
• Molecular Formula: C121H120F8O16S4+4
• Molecular Weight: 2110.53 g/mol
• Exact Mass: 2108.73
• IUPAC Name: tris(carbon dioxide);3,3-difluorobutan-2-yl benzoate;3,3-difluorobutan-2-yl bicyclo[2.2.1]heptane-2-carboxylate;3,3-difluorobutan-2-yl cyclohexanecarboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;tetrakis(triphenylsulfanium)
• SMILES: CC(OC(=O)C1CC2CCC1C2)C(C)(F)F.CC(OC(=O)C1CCCCC1)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.O=C=O.O=C=O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/4C18H15S.C12H12F2O4.C12H18F2O2.C11H18F2O2.C11H12F2O2.3CO2/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7(12(2,13)14)18-11(17)9-5-3-8(4-6-9)10(15)16;1-7(12(2,13)14)16-11(15)10-6-8-3-4-9(10)5-8;2*1-8(11(2,12)13)15-10(14)9-6-4-3-5-7-9;3*2-1-3/h4*1-15H;3-7H,1-2H3,(H,15,16);7-10H,3-6H2,1-2H3;8-9H,3-7H2,1-2H3;3-8H,1-2H3;;;/q4*+1
• InChIKey: GPPSXIBADUGJMH-UHFFFAOYSA-N
• XLogP: 29.01
• TPSA: 244.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2110.53
LogP ≤ 5	29.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris(carbon dioxide);3,3-difluorobutan-2-yl benzoate;3,3-difluorobutan-2-yl bicyclo[2.2.1]heptane-2-carboxylate;3,3-difluorobutan-2-yl cyclohexanecarboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;tetrakis(triphenylsulfanium)?

The IUPAC name of tris(carbon dioxide);3,3-difluorobutan-2-yl benzoate;3,3-difluorobutan-2-yl bicyclo[2.2.1]heptane-2-carboxylate;3,3-difluorobutan-2-yl cyclohexanecarboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;tetrakis(triphenylsulfanium) (CID 158327752) is tris(carbon dioxide);3,3-difluorobutan-2-yl benzoate;3,3-difluorobutan-2-yl bicyclo[2.2.1]heptane-2-carboxylate;3,3-difluorobutan-2-yl cyclohexanecarboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;tetrakis(triphenylsulfanium).

What is the SMILES notation for tris(carbon dioxide);3,3-difluorobutan-2-yl benzoate;3,3-difluorobutan-2-yl bicyclo[2.2.1]heptane-2-carboxylate;3,3-difluorobutan-2-yl cyclohexanecarboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;tetrakis(triphenylsulfanium)?

The canonical SMILES for tris(carbon dioxide);3,3-difluorobutan-2-yl benzoate;3,3-difluorobutan-2-yl bicyclo[2.2.1]heptane-2-carboxylate;3,3-difluorobutan-2-yl cyclohexanecarboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;tetrakis(triphenylsulfanium) is CC(OC(=O)C1CC2CCC1C2)C(C)(F)F.CC(OC(=O)C1CCCCC1)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.O=C=O.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 tris(carbon dioxide);3,3-difluorobutan-2-yl benzoate;3,3-difluorobutan-2-yl bicyclo[2.2.1]heptane-2-carboxylate;3,3-difluorobutan-2-yl cyclohexanecarboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;tetrakis(triphenylsulfanium)?

The InChIKey is GPPSXIBADUGJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/4C18H15S.C12H12F2O4.C12H18F2O2.C11H18F2O2.C11H12F2O2.3CO2/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7(12(2,13)14)18-11(17)9-5-3-8(4-6-9)10(15)16;1-7(12(2,13)14)16-11(15)10-6-8-3-4-9(10)5-8;2*1-8(11(2,12)13)15-10(14)9-6-4-3-5-7-9;3*2-1-3/h4*1-15H;3-7H,1-2H3,(H,15,16);7-10H,3-6H2,1-2H3;8-9H,3-7H2,1-2H3;3-8H,1-2H3;;;/q4*+1;;;;;;;.

What are the key properties of tris(carbon dioxide);3,3-difluorobutan-2-yl benzoate;3,3-difluorobutan-2-yl bicyclo[2.2.1]heptane-2-carboxylate;3,3-difluorobutan-2-yl cyclohexanecarboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;tetrakis(triphenylsulfanium)?

tris(carbon dioxide);3,3-difluorobutan-2-yl benzoate;3,3-difluorobutan-2-yl bicyclo[2.2.1]heptane-2-carboxylate;3,3-difluorobutan-2-yl cyclohexanecarboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;tetrakis(triphenylsulfanium) has a molecular weight of 2110.53 g/mol, XLogP of 29.01, 25 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tris(carbon dioxide);3,3-difluorobutan-2-yl benzoate;3,3-difluorobutan-2-yl bicyclo[2.2.1]heptane-2-carboxylate;3,3-difluorobutan-2-yl cyclohexanecarboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;tetrakis(triphenylsulfanium) is sourced from PubChem (CID 158327752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).