adamantane-1-carboxylate;3-benzoylbenzoate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;3-carboxynaphthalen-2-olate;cyclohexanecarboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium)

C153H153F3O14S5 — CID 159028028

About adamantane-1-carboxylate;3-benzoylbenzoate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;3-carboxynaphthalen-2-olate;cyclohexanecarboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium)

adamantane-1-carboxylate;3-benzoylbenzoate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;3-carboxynaphthalen-2-olate;cyclohexanecarboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium) (PubChem CID 159028028) has the molecular formula C153H153F3O14S5 and a molecular weight of 2433.22 g/mol. Its IUPAC name is adamantane-1-carboxylate;3-benzoylbenzoate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;3-carboxynaphthalen-2-olate;cyclohexanecarboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium).

Molecular Properties

• Compound Name: adamantane-1-carboxylate;3-benzoylbenzoate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;3-carboxynaphthalen-2-olate;cyclohexanecarboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium)
• PubChem CID: 159028028
• Molecular Formula: C153H153F3O14S5
• Molecular Weight: 2433.22 g/mol
• Exact Mass: 2430.98
• IUPAC Name: adamantane-1-carboxylate;3-benzoylbenzoate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;3-carboxynaphthalen-2-olate;cyclohexanecarboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium)
• SMILES: CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(O)(C(=O)[O-])C(F)(F)F.O=C(O)c1cc2ccccc2cc1[O-].O=C([O-])C12CC3CC(CC(C3)C1)C2.O=C([O-])C1CCCCC1.O=C([O-])c1cccc(C(=O)c2ccccc2)c1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C26H31S.C22H23OS.C22H23S.2C18H15S.C14H10O3.C11H8O3.C11H16O2.C7H12O2.C4H5F3O3/c1-25(2,3)20-12-16-23(17-13-20)27(22-10-8-7-9-11-22)24-18-14-21(15-19-24)26(4,5)6;1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-13(10-5-2-1-3-6-10)11-7-4-8-12(9-11)14(16)17;12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;8-7(9)6-4-2-1-3-5-6;1-3(10,2(8)9)4(5,6)7/h7-19H,1-6H3;4-17H,1-3H3;4-17H,1-3H3;2*1-15H;1-9H,(H,16,17);1-6,12H,(H,13,14);7-9H,1-6H2,(H,12,13);6H,1-5H2,(H,8,9);10H,1H3,(H,8,9)/q5*+1;;;;;/p-5
• InChIKey: JUNFZFAJFICAIH-UHFFFAOYSA-I
• XLogP: 32.19
• TPSA: 267.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2433.22
LogP ≤ 5	32.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of adamantane-1-carboxylate;3-benzoylbenzoate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;3-carboxynaphthalen-2-olate;cyclohexanecarboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium)?

The IUPAC name of adamantane-1-carboxylate;3-benzoylbenzoate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;3-carboxynaphthalen-2-olate;cyclohexanecarboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium) (CID 159028028) is adamantane-1-carboxylate;3-benzoylbenzoate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;3-carboxynaphthalen-2-olate;cyclohexanecarboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium).

What is the SMILES notation for adamantane-1-carboxylate;3-benzoylbenzoate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;3-carboxynaphthalen-2-olate;cyclohexanecarboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium)?

The canonical SMILES for adamantane-1-carboxylate;3-benzoylbenzoate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;3-carboxynaphthalen-2-olate;cyclohexanecarboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium) is CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(O)(C(=O)[O-])C(F)(F)F.O=C(O)c1cc2ccccc2cc1[O-].O=C([O-])C12CC3CC(CC(C3)C1)C2.O=C([O-])C1CCCCC1.O=C([O-])c1cccc(C(=O)c2ccccc2)c1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of adamantane-1-carboxylate;3-benzoylbenzoate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;3-carboxynaphthalen-2-olate;cyclohexanecarboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium)?

The InChIKey is JUNFZFAJFICAIH-UHFFFAOYSA-I. The full InChI is InChI=1S/C26H31S.C22H23OS.C22H23S.2C18H15S.C14H10O3.C11H8O3.C11H16O2.C7H12O2.C4H5F3O3/c1-25(2,3)20-12-16-23(17-13-20)27(22-10-8-7-9-11-22)24-18-14-21(15-19-24)26(4,5)6;1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-13(10-5-2-1-3-6-10)11-7-4-8-12(9-11)14(16)17;12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;8-7(9)6-4-2-1-3-5-6;1-3(10,2(8)9)4(5,6)7/h7-19H,1-6H3;4-17H,1-3H3;4-17H,1-3H3;2*1-15H;1-9H,(H,16,17);1-6,12H,(H,13,14);7-9H,1-6H2,(H,12,13);6H,1-5H2,(H,8,9);10H,1H3,(H,8,9)/q5*+1;;;;;/p-5.

What are the key properties of adamantane-1-carboxylate;3-benzoylbenzoate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;3-carboxynaphthalen-2-olate;cyclohexanecarboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium)?

adamantane-1-carboxylate;3-benzoylbenzoate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;3-carboxynaphthalen-2-olate;cyclohexanecarboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium) has a molecular weight of 2433.22 g/mol, XLogP of 32.19, 23 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for adamantane-1-carboxylate;3-benzoylbenzoate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;3-carboxynaphthalen-2-olate;cyclohexanecarboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium) is sourced from PubChem (CID 159028028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).