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;3,3-difluorobutan-2-yl naphthalene-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;heptakis(triphenylsulfanium)

C215H209F14O27S7+7 — CID 158597793

IUPACtris(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;3,3-difluorobutan-2-yl naphthalene-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;heptakis(triphenylsulfanium)
SMILESCC(OC(=O)C1C2CC3OC(=O)C1C3C2)C(C)(F)F.CC(OC(=O)C1C2CC3OC(=O)C1C3O2)C(C)(F)F.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)c1cccc2ccccc12)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.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/7C18H15S.C15H14F2O2.C13H16F2O4.C12H14F2O5.C12H12F2O4.C12H18F2O2.C11H18F2O2.C11H12F2O2.3CO2/c7*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(15(2,16)17)19-14(18)13-9-5-7-11-6-3-4-8-12(11)13;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;1-7(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/h7*1-15H;3-10H,1-2H3;5-10H,3-4H2,1-2H3;4-9H,3H2,1-2H3;3-7H,1-2H3,(H,15,16);7-10H,3-6H2,1-2H3;8-9H,3-7H2,1-2H3;3-8H,1-2H3;;;/q7*+1;;;;;;;;;;
InChIKeyHVGDWHLGDWQYKD-UHFFFAOYSA-N
MW3715.45 g/mol
LogP50.07
Rot. Bonds43

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;3,3-difluorobutan-2-yl naphthalene-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;heptakis(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;3,3-difluorobutan-2-yl naphthalene-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;heptakis(triphenylsulfanium) (PubChem CID 158597793) has the molecular formula C215H209F14O27S7+7 and a molecular weight of 3715.45 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;3,3-difluorobutan-2-yl naphthalene-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;heptakis(triphenylsulfanium).

Molecular Properties

Compound Nametris(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;3,3-difluorobutan-2-yl naphthalene-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;heptakis(triphenylsulfanium)
PubChem CID158597793
Molecular FormulaC215H209F14O27S7+7
Molecular Weight3715.45 g/mol
Exact Mass3712.28
IUPAC Nametris(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;3,3-difluorobutan-2-yl naphthalene-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;heptakis(triphenylsulfanium)
SMILESCC(OC(=O)C1C2CC3OC(=O)C1C3C2)C(C)(F)F.CC(OC(=O)C1C2CC3OC(=O)C1C3O2)C(C)(F)F.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)c1cccc2ccccc12)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.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/7C18H15S.C15H14F2O2.C13H16F2O4.C12H14F2O5.C12H12F2O4.C12H18F2O2.C11H18F2O2.C11H12F2O2.3CO2/c7*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(15(2,16)17)19-14(18)13-9-5-7-11-6-3-4-8-12(11)13;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;1-7(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/h7*1-15H;3-10H,1-2H3;5-10H,3-4H2,1-2H3;4-9H,3H2,1-2H3;3-7H,1-2H3,(H,15,16);7-10H,3-6H2,1-2H3;8-9H,3-7H2,1-2H3;3-8H,1-2H3;;;/q7*+1;;;;;;;;;;
InChIKeyHVGDWHLGDWQYKD-UHFFFAOYSA-N
XLogP50.07
TPSA385.65 Ų
H-Bond Donors1
H-Bond Acceptors26
Rotatable Bonds43
Heavy Atoms263
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003715.45
LogP ≤ 550.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 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;3,3-difluorobutan-2-yl naphthalene-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;heptakis(triphenylsulfanium) with MolForge

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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;3,3-difluorobutan-2-yl naphthalene-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;heptakis(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;3,3-difluorobutan-2-yl naphthalene-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;heptakis(triphenylsulfanium) (CID 158597793) 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;3,3-difluorobutan-2-yl naphthalene-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;heptakis(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;3,3-difluorobutan-2-yl naphthalene-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;heptakis(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;3,3-difluorobutan-2-yl naphthalene-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;heptakis(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)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)c1cccc2ccccc12)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.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;3,3-difluorobutan-2-yl naphthalene-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;heptakis(triphenylsulfanium)?
The InChIKey is HVGDWHLGDWQYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/7C18H15S.C15H14F2O2.C13H16F2O4.C12H14F2O5.C12H12F2O4.C12H18F2O2.C11H18F2O2.C11H12F2O2.3CO2/c7*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(15(2,16)17)19-14(18)13-9-5-7-11-6-3-4-8-12(11)13;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;1-7(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/h7*1-15H;3-10H,1-2H3;5-10H,3-4H2,1-2H3;4-9H,3H2,1-2H3;3-7H,1-2H3,(H,15,16);7-10H,3-6H2,1-2H3;8-9H,3-7H2,1-2H3;3-8H,1-2H3;;;/q7*+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;3,3-difluorobutan-2-yl naphthalene-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;heptakis(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;3,3-difluorobutan-2-yl naphthalene-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;heptakis(triphenylsulfanium) has a molecular weight of 3715.45 g/mol, XLogP of 50.07, 43 rotatable bonds, 1 hydrogen bond donors, and 26 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;3,3-difluorobutan-2-yl naphthalene-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;heptakis(triphenylsulfanium) is sourced from PubChem (CID 158597793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).