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 naphthalene-2-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;hexakis(triphenylsulfanium)

C187H178F12O20S6+6 — CID 159615127

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 naphthalene-2-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;hexakis(triphenylsulfanium)
SMILESCC(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)c1ccc2ccccc2c1)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
InChIInChI=1S/6C18H15S.2C15H14F2O2.C12H12F2O4.C12H18F2O2.C11H18F2O2.C11H12F2O2.3CO2/c6*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;1-10(15(2,16)17)19-14(18)13-8-7-11-5-3-4-6-12(11)9-13;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/h6*1-15H;2*3-10H,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;;;/q6*+1;;;;;;;;;
InChIKeyMNENNPSLQNQEBF-UHFFFAOYSA-N
MW3165.84 g/mol
LogP46.66
Rot. Bonds37

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 naphthalene-2-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;hexakis(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 naphthalene-2-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;hexakis(triphenylsulfanium) (PubChem CID 159615127) has the molecular formula C187H178F12O20S6+6 and a molecular weight of 3165.84 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 naphthalene-2-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;hexakis(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 naphthalene-2-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;hexakis(triphenylsulfanium)
PubChem CID159615127
Molecular FormulaC187H178F12O20S6+6
Molecular Weight3165.84 g/mol
Exact Mass3163.10
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 naphthalene-2-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;hexakis(triphenylsulfanium)
SMILESCC(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)c1ccc2ccccc2c1)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
InChIInChI=1S/6C18H15S.2C15H14F2O2.C12H12F2O4.C12H18F2O2.C11H18F2O2.C11H12F2O2.3CO2/c6*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;1-10(15(2,16)17)19-14(18)13-8-7-11-5-3-4-6-12(11)9-13;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/h6*1-15H;2*3-10H,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;;;/q6*+1;;;;;;;;;
InChIKeyMNENNPSLQNQEBF-UHFFFAOYSA-N
XLogP46.66
TPSA297.52 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds37
Heavy Atoms225
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003165.84
LogP ≤ 546.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

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 naphthalene-2-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;hexakis(triphenylsulfanium) with MolForge

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Related Compounds

4-[(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]methyl]benzoic acid
CID 11562931
1,2-Bis[2-methyl-5-[4-(1-naphthylcarbonyloxymethyl)phenyl]-3-thienyl]-3,3,4,4,5,5-hexafluoro-1-cyclopentene
CID 102106400
Ethyl 4-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-7-(4-methylsulfanylphenyl)naphthalene-2-carboxylate
CID 68571582
ethyl 4-{4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl}-7-[4-(methylthio)phenyl]-2-naphthoate
CID 68774024
1,1,3,3,3-Pentafluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;triphenylsulfanium
CID 87123800
(4-Tert-butylphenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate
CID 87123924
[1,1,1,3,3-Pentafluoro-3-(triphenyl-lambda4-sulfanyl)oxysulfonylpropan-2-yl] naphthalene-2-carboxylate
CID 87181620
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-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;hexakis(triphenylsulfanium)
CID 157089623
Ethyl 6-methylsulfinyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate;ethyl 6-methylsulfonyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate;6-methylsulfinyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;6-methylsulfonyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 157303196
(1,1,1,3,3-Pentafluoro-3-oxidoperoxysulfanylpropan-2-yl) naphthalene-1-carboxylate;(1,1,1,3,3-pentafluoro-3-oxidoperoxysulfanylpropan-2-yl) naphthalene-2-carboxylate;2-(1,1,1,3,3-pentafluoro-3-oxidoperoxysulfanylpropan-2-yl)oxycarbonylbenzoic acid;3-(1,1,1,3,3-pentafluoro-3-oxidoperoxysulfanylpropan-2-yl)oxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid;2-(1,1,1,3,3-pentafluoro-3-oxidoperoxysulfanylpropan-2-yl)oxycarbonylcyclohexane-1-carboxylic acid;(1,1,1,3,3-pentafluoro-3-oxidoperoxysulfanylpropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;hexakis(triphenylsulfanium)
CID 157642188
methyl 4-acetylbenzoate;methyl 4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoate;methyl 4-[(2S)-1,1,1-trifluoro-2-[(1S)-1-naphthalen-1-ylethoxy]propan-2-yl]benzoate;4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoic acid
CID 157822495
Tert-butyl 4-(2,2,3,3-tetrafluorobutanoyloxymethyl)benzoate;4-(2,2,3,3-tetrafluorobutanoyloxymethyl)benzoic acid;bis(triphenylsulfanium)
CID 157822766

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 naphthalene-2-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;hexakis(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 naphthalene-2-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;hexakis(triphenylsulfanium) (CID 159615127) 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 naphthalene-2-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;hexakis(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 naphthalene-2-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;hexakis(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 naphthalene-2-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;hexakis(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)c1ccc2ccccc2c1)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.
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 naphthalene-2-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;hexakis(triphenylsulfanium)?
The InChIKey is MNENNPSLQNQEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/6C18H15S.2C15H14F2O2.C12H12F2O4.C12H18F2O2.C11H18F2O2.C11H12F2O2.3CO2/c6*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;1-10(15(2,16)17)19-14(18)13-8-7-11-5-3-4-6-12(11)9-13;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/h6*1-15H;2*3-10H,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;;;/q6*+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 naphthalene-2-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;hexakis(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 naphthalene-2-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;hexakis(triphenylsulfanium) has a molecular weight of 3165.84 g/mol, XLogP of 46.66, 37 rotatable bonds, 1 hydrogen bond donors, and 19 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 naphthalene-2-carboxylate;4-(3,3-difluorobutan-2-yloxycarbonyl)benzoic acid;hexakis(triphenylsulfanium) is sourced from PubChem (CID 159615127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).