2-(adamantane-1-carbonyloxy)ethyl-(trifluoromethylsulfonyl)azanide;adamantane-1-carboxylate;(4-tert-butylphenyl)-diphenylsulfanium;tris(2-carboxyphenolate);(4-methylphenyl)-diphenylsulfanium;tris(triphenylsulfanium)

C141H134F3NO15S6 — CID 167550794

IUPAC2-(adamantane-1-carbonyloxy)ethyl-(trifluoromethylsulfonyl)azanide;adamantane-1-carboxylate;(4-tert-butylphenyl)-diphenylsulfanium;tris(2-carboxyphenolate);(4-methylphenyl)-diphenylsulfanium;tris(triphenylsulfanium)
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].O=C(OCC[N-]S(=O)(=O)C(F)(F)F)C12CC3CC(CC(C3)C1)C2.O=C([O-])C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H23S.C19H17S.3C18H15S.C14H19F3NO4S.C11H16O2.3C7H6O3/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-14(16,17)23(20,21)18-1-2-22-12(19)13-6-9-3-10(7-13)5-11(4-9)8-13;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;3*8-6-4-2-1-3-5(6)7(9)10/h4-17H,1-3H3;2-15H,1H3;3*1-15H;9-11H,1-8H2;7-9H,1-6H2,(H,12,13);3*1-4,8H,(H,9,10)/q5*+1;-1;;;;/p-4
InChIKeyCJJFNMZSLHWVTI-UHFFFAOYSA-J
MW2332.01 g/mol
LogP30.81
Rot. Bonds24

About 2-(adamantane-1-carbonyloxy)ethyl-(trifluoromethylsulfonyl)azanide;adamantane-1-carboxylate;(4-tert-butylphenyl)-diphenylsulfanium;tris(2-carboxyphenolate);(4-methylphenyl)-diphenylsulfanium;tris(triphenylsulfanium)

2-(adamantane-1-carbonyloxy)ethyl-(trifluoromethylsulfonyl)azanide;adamantane-1-carboxylate;(4-tert-butylphenyl)-diphenylsulfanium;tris(2-carboxyphenolate);(4-methylphenyl)-diphenylsulfanium;tris(triphenylsulfanium) (PubChem CID 167550794) has the molecular formula C141H134F3NO15S6 and a molecular weight of 2332.01 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)ethyl-(trifluoromethylsulfonyl)azanide;adamantane-1-carboxylate;(4-tert-butylphenyl)-diphenylsulfanium;tris(2-carboxyphenolate);(4-methylphenyl)-diphenylsulfanium;tris(triphenylsulfanium).

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)ethyl-(trifluoromethylsulfonyl)azanide;adamantane-1-carboxylate;(4-tert-butylphenyl)-diphenylsulfanium;tris(2-carboxyphenolate);(4-methylphenyl)-diphenylsulfanium;tris(triphenylsulfanium)
PubChem CID167550794
Molecular FormulaC141H134F3NO15S6
Molecular Weight2332.01 g/mol
Exact Mass2329.80
IUPAC Name2-(adamantane-1-carbonyloxy)ethyl-(trifluoromethylsulfonyl)azanide;adamantane-1-carboxylate;(4-tert-butylphenyl)-diphenylsulfanium;tris(2-carboxyphenolate);(4-methylphenyl)-diphenylsulfanium;tris(triphenylsulfanium)
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].O=C(OCC[N-]S(=O)(=O)C(F)(F)F)C12CC3CC(CC(C3)C1)C2.O=C([O-])C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H23S.C19H17S.3C18H15S.C14H19F3NO4S.C11H16O2.3C7H6O3/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-14(16,17)23(20,21)18-1-2-22-12(19)13-6-9-3-10(7-13)5-11(4-9)8-13;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;3*8-6-4-2-1-3-5(6)7(9)10/h4-17H,1-3H3;2-15H,1H3;3*1-15H;9-11H,1-8H2;7-9H,1-6H2,(H,12,13);3*1-4,8H,(H,9,10)/q5*+1;-1;;;;/p-4
InChIKeyCJJFNMZSLHWVTI-UHFFFAOYSA-J
XLogP30.81
TPSA295.75 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms166
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002332.01
LogP ≤ 530.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)ethyl-(trifluoromethylsulfonyl)azanide;adamantane-1-carboxylate;(4-tert-butylphenyl)-diphenylsulfanium;tris(2-carboxyphenolate);(4-methylphenyl)-diphenylsulfanium;tris(triphenylsulfanium)?
The IUPAC name of 2-(adamantane-1-carbonyloxy)ethyl-(trifluoromethylsulfonyl)azanide;adamantane-1-carboxylate;(4-tert-butylphenyl)-diphenylsulfanium;tris(2-carboxyphenolate);(4-methylphenyl)-diphenylsulfanium;tris(triphenylsulfanium) (CID 167550794) is 2-(adamantane-1-carbonyloxy)ethyl-(trifluoromethylsulfonyl)azanide;adamantane-1-carboxylate;(4-tert-butylphenyl)-diphenylsulfanium;tris(2-carboxyphenolate);(4-methylphenyl)-diphenylsulfanium;tris(triphenylsulfanium).
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)ethyl-(trifluoromethylsulfonyl)azanide;adamantane-1-carboxylate;(4-tert-butylphenyl)-diphenylsulfanium;tris(2-carboxyphenolate);(4-methylphenyl)-diphenylsulfanium;tris(triphenylsulfanium)?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)ethyl-(trifluoromethylsulfonyl)azanide;adamantane-1-carboxylate;(4-tert-butylphenyl)-diphenylsulfanium;tris(2-carboxyphenolate);(4-methylphenyl)-diphenylsulfanium;tris(triphenylsulfanium) is CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].O=C(OCC[N-]S(=O)(=O)C(F)(F)F)C12CC3CC(CC(C3)C1)C2.O=C([O-])C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)ethyl-(trifluoromethylsulfonyl)azanide;adamantane-1-carboxylate;(4-tert-butylphenyl)-diphenylsulfanium;tris(2-carboxyphenolate);(4-methylphenyl)-diphenylsulfanium;tris(triphenylsulfanium)?
The InChIKey is CJJFNMZSLHWVTI-UHFFFAOYSA-J. The full InChI is InChI=1S/C22H23S.C19H17S.3C18H15S.C14H19F3NO4S.C11H16O2.3C7H6O3/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-14(16,17)23(20,21)18-1-2-22-12(19)13-6-9-3-10(7-13)5-11(4-9)8-13;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;3*8-6-4-2-1-3-5(6)7(9)10/h4-17H,1-3H3;2-15H,1H3;3*1-15H;9-11H,1-8H2;7-9H,1-6H2,(H,12,13);3*1-4,8H,(H,9,10)/q5*+1;-1;;;;/p-4.
What are the key properties of 2-(adamantane-1-carbonyloxy)ethyl-(trifluoromethylsulfonyl)azanide;adamantane-1-carboxylate;(4-tert-butylphenyl)-diphenylsulfanium;tris(2-carboxyphenolate);(4-methylphenyl)-diphenylsulfanium;tris(triphenylsulfanium)?
2-(adamantane-1-carbonyloxy)ethyl-(trifluoromethylsulfonyl)azanide;adamantane-1-carboxylate;(4-tert-butylphenyl)-diphenylsulfanium;tris(2-carboxyphenolate);(4-methylphenyl)-diphenylsulfanium;tris(triphenylsulfanium) has a molecular weight of 2332.01 g/mol, XLogP of 30.81, 24 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)ethyl-(trifluoromethylsulfonyl)azanide;adamantane-1-carboxylate;(4-tert-butylphenyl)-diphenylsulfanium;tris(2-carboxyphenolate);(4-methylphenyl)-diphenylsulfanium;tris(triphenylsulfanium) is sourced from PubChem (CID 167550794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).