2-carboxyphenolate;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole;tetrabutylazanium;bis(triphenylsulfanium);hydroxide

C95H119F6N7O15S5 — CID 159980137

IUPAC2-carboxyphenolate;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole;tetrabutylazanium;bis(triphenylsulfanium);hydroxide
SMILESCCC(C)(C)OC(=O)N1CCC(O)CC1.CCCC[N+](CCCC)(CCCC)CCCC.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(C2CCOC2=O)CC1.O=C(O)c1ccccc1[O-].[OH-].c1ccc(-c2nc3ccccc3[nH]2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.C16H36N.C13H10N2.C12H16F6N3O8S3.C11H21NO3.C7H6O3.H2O/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;1-30(23,24)19-31(25,26)11(15,16)10(13,14)12(17,18)32(27,28)21-5-3-20(4-6-21)8-2-7-29-9(8)22;1-4-11(2,3)15-10(14)12-7-5-9(13)6-8-12;8-6-4-2-1-3-5(6)7(9)10;/h2*1-15H;5-16H2,1-4H3;1-9H,(H,14,15);8H,2-7H2,1H3;9,13H,4-8H2,1-3H3;1-4,8H,(H,9,10);1H2/q3*+1;;-1;;;/p-2
InChIKeyKHNVNXCLIZXSFD-UHFFFAOYSA-L
MW1873.35 g/mol
LogP19.58
Rot. Bonds30

About 2-carboxyphenolate;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole;tetrabutylazanium;bis(triphenylsulfanium);hydroxide

2-carboxyphenolate;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole;tetrabutylazanium;bis(triphenylsulfanium);hydroxide (PubChem CID 159980137) has the molecular formula C95H119F6N7O15S5 and a molecular weight of 1873.35 g/mol. Its IUPAC name is 2-carboxyphenolate;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole;tetrabutylazanium;bis(triphenylsulfanium);hydroxide.

Molecular Properties

Compound Name2-carboxyphenolate;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole;tetrabutylazanium;bis(triphenylsulfanium);hydroxide
PubChem CID159980137
Molecular FormulaC95H119F6N7O15S5
Molecular Weight1873.35 g/mol
Exact Mass1871.73
IUPAC Name2-carboxyphenolate;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole;tetrabutylazanium;bis(triphenylsulfanium);hydroxide
SMILESCCC(C)(C)OC(=O)N1CCC(O)CC1.CCCC[N+](CCCC)(CCCC)CCCC.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(C2CCOC2=O)CC1.O=C(O)c1ccccc1[O-].[OH-].c1ccc(-c2nc3ccccc3[nH]2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.C16H36N.C13H10N2.C12H16F6N3O8S3.C11H21NO3.C7H6O3.H2O/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;1-30(23,24)19-31(25,26)11(15,16)10(13,14)12(17,18)32(27,28)21-5-3-20(4-6-21)8-2-7-29-9(8)22;1-4-11(2,3)15-10(14)12-7-5-9(13)6-8-12;8-6-4-2-1-3-5(6)7(9)10;/h2*1-15H;5-16H2,1-4H3;1-9H,(H,14,15);8H,2-7H2,1H3;9,13H,4-8H2,1-3H3;1-4,8H,(H,9,10);1H2/q3*+1;;-1;;;/p-2
InChIKeyKHNVNXCLIZXSFD-UHFFFAOYSA-L
XLogP19.58
TPSA318.11 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001873.35
LogP ≤ 519.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-carboxyphenolate;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole;tetrabutylazanium;bis(triphenylsulfanium);hydroxide with MolForge

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Related Compounds

N,N-dioctyloctan-1-amine;1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropane-1-sulfonamide;methane;2-phenyl-1H-benzimidazole;tetrabutylazanium;2,4,5-triphenyl-4,5-dihydro-1H-imidazole;triphenylsulfanium;benzoate
CID 157563485
2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;tert-butyl 4-(cyclohexanecarbonyloxy)piperidine-1-carboxylate;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(4-methylphenyl)-diphenylsulfanium;2-phenyl-1H-benzimidazole;triphenylsulfanium;benzoate
CID 158909817
[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole;tetrabutylazanium;triphenylsulfanium;hydroxide
CID 159240840
2-carboxyphenolate;N,N-dioctyloctan-1-amine;2,2,3,3,4,4,4-heptafluoro-N-methylsulfonylbutanimidate;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxocyclopentyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-methylbutan-2-yl piperidine-1-carboxylate;2-phenyl-1H-benzimidazole;tris(triphenylsulfanium)
CID 159332997
N,N-dioctyloctan-1-amine;1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropane-1-sulfonamide;2-phenyl-1H-benzimidazole;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;benzoate
CID 159971295
N,N-dioctyloctan-1-amine;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;2-phenyl-1H-benzimidazole;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium;benzoate
CID 159976565
N,N-dioctyloctan-1-amine;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole;triphenylsulfanium
CID 160669530
2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;2-carboxyphenolate;2,6-di(propan-2-yl)aniline;[3-(4-ethylpiperazin-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropane-1-sulfonic acid;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-methylbutan-2-yl piperidine-1-carboxylate;2-phenyl-1H-benzimidazole;tetrakis(triphenylsulfanium)
CID 160868474
2-carboxyphenolate;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-methylbutan-2-yl piperidine-1-carboxylate;2-phenyl-1H-benzimidazole;bis(triphenylsulfanium)
CID 161149874
2-carboxyphenolate;N,N-dioctyloctan-1-amine;2,2,3,3,4,4,4-heptafluoro-N-methylsulfonylbutanimidate;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-methylbutan-2-yl piperidine-1-carboxylate;2-phenyl-1H-benzimidazole;tris(triphenylsulfanium)
CID 162099925
2-[bis(2-hydroxyethyl)amino]ethanol;tert-butyl 4-hydroxypiperidine-1-carboxylate;2-carboxyphenolate;N,N-dibutylaniline;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2,6-di(propan-2-yl)aniline;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole;bis(triphenylsulfanium)
CID 157389177
benzoic acid;N,N-dioctyloctan-1-amine;methylsulfonyl-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylazanide;2-phenyl-1H-benzimidazole;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole;triphenylsulfanium
CID 158905111

Frequently Asked Questions

What is the IUPAC name of 2-carboxyphenolate;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole;tetrabutylazanium;bis(triphenylsulfanium);hydroxide?
The IUPAC name of 2-carboxyphenolate;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole;tetrabutylazanium;bis(triphenylsulfanium);hydroxide (CID 159980137) is 2-carboxyphenolate;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole;tetrabutylazanium;bis(triphenylsulfanium);hydroxide.
What is the SMILES notation for 2-carboxyphenolate;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole;tetrabutylazanium;bis(triphenylsulfanium);hydroxide?
The canonical SMILES for 2-carboxyphenolate;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole;tetrabutylazanium;bis(triphenylsulfanium);hydroxide is CCC(C)(C)OC(=O)N1CCC(O)CC1.CCCC[N+](CCCC)(CCCC)CCCC.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(C2CCOC2=O)CC1.O=C(O)c1ccccc1[O-].[OH-].c1ccc(-c2nc3ccccc3[nH]2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-carboxyphenolate;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole;tetrabutylazanium;bis(triphenylsulfanium);hydroxide?
The InChIKey is KHNVNXCLIZXSFD-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H15S.C16H36N.C13H10N2.C12H16F6N3O8S3.C11H21NO3.C7H6O3.H2O/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;1-30(23,24)19-31(25,26)11(15,16)10(13,14)12(17,18)32(27,28)21-5-3-20(4-6-21)8-2-7-29-9(8)22;1-4-11(2,3)15-10(14)12-7-5-9(13)6-8-12;8-6-4-2-1-3-5(6)7(9)10;/h2*1-15H;5-16H2,1-4H3;1-9H,(H,14,15);8H,2-7H2,1H3;9,13H,4-8H2,1-3H3;1-4,8H,(H,9,10);1H2/q3*+1;;-1;;;/p-2.
What are the key properties of 2-carboxyphenolate;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole;tetrabutylazanium;bis(triphenylsulfanium);hydroxide?
2-carboxyphenolate;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole;tetrabutylazanium;bis(triphenylsulfanium);hydroxide has a molecular weight of 1873.35 g/mol, XLogP of 19.58, 30 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyphenolate;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole;tetrabutylazanium;bis(triphenylsulfanium);hydroxide is sourced from PubChem (CID 159980137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).