2-carboxy-5-methylphenolate;2-carboxyphenolate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium;1,1,1,3,3,3-hexafluoro-2-methylpropan-2-olate;2-hydroxy-2-methylpropanoate;triphenylsulfanium;tris(tris(4-fluorophenyl)sulfanium)

C127H108F18O16S6 — CID 165081994

About 2-carboxy-5-methylphenolate;2-carboxyphenolate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium;1,1,1,3,3,3-hexafluoro-2-methylpropan-2-olate;2-hydroxy-2-methylpropanoate;triphenylsulfanium;tris(tris(4-fluorophenyl)sulfanium)

2-carboxy-5-methylphenolate;2-carboxyphenolate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium;1,1,1,3,3,3-hexafluoro-2-methylpropan-2-olate;2-hydroxy-2-methylpropanoate;triphenylsulfanium;tris(tris(4-fluorophenyl)sulfanium) (PubChem CID 165081994) has the molecular formula C127H108F18O16S6 and a molecular weight of 2424.61 g/mol. Its IUPAC name is 2-carboxy-5-methylphenolate;2-carboxyphenolate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium;1,1,1,3,3,3-hexafluoro-2-methylpropan-2-olate;2-hydroxy-2-methylpropanoate;triphenylsulfanium;tris(tris(4-fluorophenyl)sulfanium).

Molecular Properties

• Compound Name: 2-carboxy-5-methylphenolate;2-carboxyphenolate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium;1,1,1,3,3,3-hexafluoro-2-methylpropan-2-olate;2-hydroxy-2-methylpropanoate;triphenylsulfanium;tris(tris(4-fluorophenyl)sulfanium)
• PubChem CID: 165081994
• Molecular Formula: C127H108F18O16S6
• Molecular Weight: 2424.61 g/mol
• Exact Mass: 2422.57
• IUPAC Name: 2-carboxy-5-methylphenolate;2-carboxyphenolate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium;1,1,1,3,3,3-hexafluoro-2-methylpropan-2-olate;2-hydroxy-2-methylpropanoate;triphenylsulfanium;tris(tris(4-fluorophenyl)sulfanium)
• SMILES: CC(C)(O)C(=O)[O-].CC(O)(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)F.CC([O-])(C(F)(F)F)C(F)(F)F.CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.Cc1ccc(C(=O)O)c([O-])c1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.O=C(O)c1ccccc1[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C22H20F3O2S.3C18H12F3S.C18H15S.C10H16O4S.C8H8O3.C7H6O3.C4H3F6O.C4H8O3/c1-21(26,22(23,24)25)16-27-17-12-14-20(15-13-17)28(18-8-4-2-5-9-18)19-10-6-3-7-11-19;3*19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;1-5-2-3-6(8(10)11)7(9)4-5;8-6-4-2-1-3-5(6)7(9)10;1-2(11,3(5,6)7)4(8,9)10;1-4(2,7)3(5)6/h2-15,26H,16H2,1H3;3*1-12H;1-15H;7H,3-6H2,1-2H3,(H,12,13,14);2-4,9H,1H3,(H,10,11);1-4,8H,(H,9,10);1H3;7H,1-2H3,(H,5,6)/q5*+1;;;;-1;/p-4
• InChIKey: VGUCYFAKTGYTNP-UHFFFAOYSA-J
• XLogP: 27.74
• TPSA: 307.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2424.61
LogP ≤ 5	27.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-carboxy-5-methylphenolate;2-carboxyphenolate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium;1,1,1,3,3,3-hexafluoro-2-methylpropan-2-olate;2-hydroxy-2-methylpropanoate;triphenylsulfanium;tris(tris(4-fluorophenyl)sulfanium)?

The IUPAC name of 2-carboxy-5-methylphenolate;2-carboxyphenolate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium;1,1,1,3,3,3-hexafluoro-2-methylpropan-2-olate;2-hydroxy-2-methylpropanoate;triphenylsulfanium;tris(tris(4-fluorophenyl)sulfanium) (CID 165081994) is 2-carboxy-5-methylphenolate;2-carboxyphenolate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium;1,1,1,3,3,3-hexafluoro-2-methylpropan-2-olate;2-hydroxy-2-methylpropanoate;triphenylsulfanium;tris(tris(4-fluorophenyl)sulfanium).

What is the SMILES notation for 2-carboxy-5-methylphenolate;2-carboxyphenolate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium;1,1,1,3,3,3-hexafluoro-2-methylpropan-2-olate;2-hydroxy-2-methylpropanoate;triphenylsulfanium;tris(tris(4-fluorophenyl)sulfanium)?

The canonical SMILES for 2-carboxy-5-methylphenolate;2-carboxyphenolate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium;1,1,1,3,3,3-hexafluoro-2-methylpropan-2-olate;2-hydroxy-2-methylpropanoate;triphenylsulfanium;tris(tris(4-fluorophenyl)sulfanium) is CC(C)(O)C(=O)[O-].CC(O)(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)F.CC([O-])(C(F)(F)F)C(F)(F)F.CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.Cc1ccc(C(=O)O)c([O-])c1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.O=C(O)c1ccccc1[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-carboxy-5-methylphenolate;2-carboxyphenolate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium;1,1,1,3,3,3-hexafluoro-2-methylpropan-2-olate;2-hydroxy-2-methylpropanoate;triphenylsulfanium;tris(tris(4-fluorophenyl)sulfanium)?

The InChIKey is VGUCYFAKTGYTNP-UHFFFAOYSA-J. The full InChI is InChI=1S/C22H20F3O2S.3C18H12F3S.C18H15S.C10H16O4S.C8H8O3.C7H6O3.C4H3F6O.C4H8O3/c1-21(26,22(23,24)25)16-27-17-12-14-20(15-13-17)28(18-8-4-2-5-9-18)19-10-6-3-7-11-19;3*19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;1-5-2-3-6(8(10)11)7(9)4-5;8-6-4-2-1-3-5(6)7(9)10;1-2(11,3(5,6)7)4(8,9)10;1-4(2,7)3(5)6/h2-15,26H,16H2,1H3;3*1-12H;1-15H;7H,3-6H2,1-2H3,(H,12,13,14);2-4,9H,1H3,(H,10,11);1-4,8H,(H,9,10);1H3;7H,1-2H3,(H,5,6)/q5*+1;;;;-1;/p-4.

What are the key properties of 2-carboxy-5-methylphenolate;2-carboxyphenolate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium;1,1,1,3,3,3-hexafluoro-2-methylpropan-2-olate;2-hydroxy-2-methylpropanoate;triphenylsulfanium;tris(tris(4-fluorophenyl)sulfanium)?

2-carboxy-5-methylphenolate;2-carboxyphenolate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium;1,1,1,3,3,3-hexafluoro-2-methylpropan-2-olate;2-hydroxy-2-methylpropanoate;triphenylsulfanium;tris(tris(4-fluorophenyl)sulfanium) has a molecular weight of 2424.61 g/mol, XLogP of 27.74, 23 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-carboxy-5-methylphenolate;2-carboxyphenolate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium;1,1,1,3,3,3-hexafluoro-2-methylpropan-2-olate;2-hydroxy-2-methylpropanoate;triphenylsulfanium;tris(tris(4-fluorophenyl)sulfanium) is sourced from PubChem (CID 165081994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).