4-(anthracene-9-carbonyloxy)butane-1-sulfonate;bis(4-tert-butylphenyl)-phenylsulfanium;4-tert-butylbenzoate;cyclohexanecarboxylate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;tris(triphenylsulfanium)

C154H162F3O14S6+ — CID 158140037

About 4-(anthracene-9-carbonyloxy)butane-1-sulfonate;bis(4-tert-butylphenyl)-phenylsulfanium;4-tert-butylbenzoate;cyclohexanecarboxylate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;tris(triphenylsulfanium)

4-(anthracene-9-carbonyloxy)butane-1-sulfonate;bis(4-tert-butylphenyl)-phenylsulfanium;4-tert-butylbenzoate;cyclohexanecarboxylate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;tris(triphenylsulfanium) (PubChem CID 158140037) has the molecular formula C154H162F3O14S6+ and a molecular weight of 2486.37 g/mol. Its IUPAC name is 4-(anthracene-9-carbonyloxy)butane-1-sulfonate;bis(4-tert-butylphenyl)-phenylsulfanium;4-tert-butylbenzoate;cyclohexanecarboxylate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;tris(triphenylsulfanium).

Molecular Properties

• Compound Name: 4-(anthracene-9-carbonyloxy)butane-1-sulfonate;bis(4-tert-butylphenyl)-phenylsulfanium;4-tert-butylbenzoate;cyclohexanecarboxylate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;tris(triphenylsulfanium)
• PubChem CID: 158140037
• Molecular Formula: C154H162F3O14S6+
• Molecular Weight: 2486.37 g/mol
• Exact Mass: 2484.02
• IUPAC Name: 4-(anthracene-9-carbonyloxy)butane-1-sulfonate;bis(4-tert-butylphenyl)-phenylsulfanium;4-tert-butylbenzoate;cyclohexanecarboxylate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;tris(triphenylsulfanium)
• SMILES: CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc(C(=O)[O-])cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccc(C(C)(C)C)cc2)cc1.CC(O)(C(=O)[O-])C(F)(F)F.CCC12CCC(CC1=O)C2(C)C.O=C(OCCCCS(=O)(=O)[O-])c1c2ccccc2cc2ccccc12.O=C([O-])C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C26H31S.C22H23OS.C19H18O5S.3C18H15S.C11H14O2.C11H18O.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;20-19(24-11-5-6-12-25(21,22)23)18-16-9-3-1-7-14(16)13-15-8-2-4-10-17(15)18;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-4-11-6-5-8(7-9(11)12)10(11,2)3;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;1-4,7-10,13H,5-6,11-12H2,(H,21,22,23);3*1-15H;4-7H,1-3H3,(H,12,13);8H,4-7H2,1-3H3;6H,1-5H2,(H,8,9);10H,1H3,(H,8,9)/q2*+1;;3*+1;;;;/p-4
• InChIKey: FTUZGMMAPJQKCC-UHFFFAOYSA-J
• XLogP: 34.66
• TPSA: 250.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2486.37
LogP ≤ 5	34.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(anthracene-9-carbonyloxy)butane-1-sulfonate;bis(4-tert-butylphenyl)-phenylsulfanium;4-tert-butylbenzoate;cyclohexanecarboxylate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;tris(triphenylsulfanium)?

The IUPAC name of 4-(anthracene-9-carbonyloxy)butane-1-sulfonate;bis(4-tert-butylphenyl)-phenylsulfanium;4-tert-butylbenzoate;cyclohexanecarboxylate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;tris(triphenylsulfanium) (CID 158140037) is 4-(anthracene-9-carbonyloxy)butane-1-sulfonate;bis(4-tert-butylphenyl)-phenylsulfanium;4-tert-butylbenzoate;cyclohexanecarboxylate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;tris(triphenylsulfanium).

What is the SMILES notation for 4-(anthracene-9-carbonyloxy)butane-1-sulfonate;bis(4-tert-butylphenyl)-phenylsulfanium;4-tert-butylbenzoate;cyclohexanecarboxylate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;tris(triphenylsulfanium)?

The canonical SMILES for 4-(anthracene-9-carbonyloxy)butane-1-sulfonate;bis(4-tert-butylphenyl)-phenylsulfanium;4-tert-butylbenzoate;cyclohexanecarboxylate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;tris(triphenylsulfanium) is CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc(C(=O)[O-])cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccc(C(C)(C)C)cc2)cc1.CC(O)(C(=O)[O-])C(F)(F)F.CCC12CCC(CC1=O)C2(C)C.O=C(OCCCCS(=O)(=O)[O-])c1c2ccccc2cc2ccccc12.O=C([O-])C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 4-(anthracene-9-carbonyloxy)butane-1-sulfonate;bis(4-tert-butylphenyl)-phenylsulfanium;4-tert-butylbenzoate;cyclohexanecarboxylate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;tris(triphenylsulfanium)?

The InChIKey is FTUZGMMAPJQKCC-UHFFFAOYSA-J. The full InChI is InChI=1S/C26H31S.C22H23OS.C19H18O5S.3C18H15S.C11H14O2.C11H18O.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;20-19(24-11-5-6-12-25(21,22)23)18-16-9-3-1-7-14(16)13-15-8-2-4-10-17(15)18;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-4-11-6-5-8(7-9(11)12)10(11,2)3;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;1-4,7-10,13H,5-6,11-12H2,(H,21,22,23);3*1-15H;4-7H,1-3H3,(H,12,13);8H,4-7H2,1-3H3;6H,1-5H2,(H,8,9);10H,1H3,(H,8,9)/q2*+1;;3*+1;;;;/p-4.

What are the key properties of 4-(anthracene-9-carbonyloxy)butane-1-sulfonate;bis(4-tert-butylphenyl)-phenylsulfanium;4-tert-butylbenzoate;cyclohexanecarboxylate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;tris(triphenylsulfanium)?

4-(anthracene-9-carbonyloxy)butane-1-sulfonate;bis(4-tert-butylphenyl)-phenylsulfanium;4-tert-butylbenzoate;cyclohexanecarboxylate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;tris(triphenylsulfanium) has a molecular weight of 2486.37 g/mol, XLogP of 34.66, 26 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(anthracene-9-carbonyloxy)butane-1-sulfonate;bis(4-tert-butylphenyl)-phenylsulfanium;4-tert-butylbenzoate;cyclohexanecarboxylate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;tris(triphenylsulfanium) is sourced from PubChem (CID 158140037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).