(4-tert-butylphenyl)-diphenylsulfanium;bis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;10-phenylphenoxathiin-10-ium;tetrakis(1,2,3,5-tetramethylbenzene);bis(triphenylsulfanium)

C187H206F4O6S6+6 — CID 157181001

About (4-tert-butylphenyl)-diphenylsulfanium;bis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;10-phenylphenoxathiin-10-ium;tetrakis(1,2,3,5-tetramethylbenzene);bis(triphenylsulfanium)

(4-tert-butylphenyl)-diphenylsulfanium;bis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;10-phenylphenoxathiin-10-ium;tetrakis(1,2,3,5-tetramethylbenzene);bis(triphenylsulfanium) (PubChem CID 157181001) has the molecular formula C187H206F4O6S6+6 and a molecular weight of 2818.09 g/mol. Its IUPAC name is (4-tert-butylphenyl)-diphenylsulfanium;bis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;10-phenylphenoxathiin-10-ium;tetrakis(1,2,3,5-tetramethylbenzene);bis(triphenylsulfanium).

Molecular Properties

• Compound Name: (4-tert-butylphenyl)-diphenylsulfanium;bis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;10-phenylphenoxathiin-10-ium;tetrakis(1,2,3,5-tetramethylbenzene);bis(triphenylsulfanium)
• PubChem CID: 157181001
• Molecular Formula: C187H206F4O6S6+6
• Molecular Weight: 2818.09 g/mol
• Exact Mass: 2815.40
• IUPAC Name: (4-tert-butylphenyl)-diphenylsulfanium;bis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;10-phenylphenoxathiin-10-ium;tetrakis(1,2,3,5-tetramethylbenzene);bis(triphenylsulfanium)
• SMILES: CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.Cc1cc(C)c(C)c(C)c1.Cc1cc(C)c(C)c(C)c1.Cc1cc(C)c(C)c(C)c1.Cc1cc(C)c(C)c(C)c1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
• InChI: InChI=1S/C22H23OS.C22H23S.C19H17S.C18H13OS.2C18H15S.2C15H22F2O2.4C10H14/c1-22(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;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-9(14(2,16)17)19-13(18)15-6-10-3-11(7-15)5-12(4-10)8-15;4*1-7-5-8(2)10(4)9(3)6-7/h4-17H,1-3H3;4-17H,1-3H3;2-15H,1H3;1-13H;2*1-15H;2*9-12H,3-8H2,1-2H3;4*5-6H,1-4H3/q6*+1
• InChIKey: AOOKHFUEHMCDPM-UHFFFAOYSA-N
• XLogP: 50.84
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 23
• Heavy Atoms: 203
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2818.09
LogP ≤ 5	50.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-diphenylsulfanium;bis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;10-phenylphenoxathiin-10-ium;tetrakis(1,2,3,5-tetramethylbenzene);bis(triphenylsulfanium)?

The IUPAC name of (4-tert-butylphenyl)-diphenylsulfanium;bis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;10-phenylphenoxathiin-10-ium;tetrakis(1,2,3,5-tetramethylbenzene);bis(triphenylsulfanium) (CID 157181001) is (4-tert-butylphenyl)-diphenylsulfanium;bis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;10-phenylphenoxathiin-10-ium;tetrakis(1,2,3,5-tetramethylbenzene);bis(triphenylsulfanium).

What is the SMILES notation for (4-tert-butylphenyl)-diphenylsulfanium;bis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;10-phenylphenoxathiin-10-ium;tetrakis(1,2,3,5-tetramethylbenzene);bis(triphenylsulfanium)?

The canonical SMILES for (4-tert-butylphenyl)-diphenylsulfanium;bis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;10-phenylphenoxathiin-10-ium;tetrakis(1,2,3,5-tetramethylbenzene);bis(triphenylsulfanium) is CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.Cc1cc(C)c(C)c(C)c1.Cc1cc(C)c(C)c(C)c1.Cc1cc(C)c(C)c(C)c1.Cc1cc(C)c(C)c(C)c1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.

What is the InChIKey of (4-tert-butylphenyl)-diphenylsulfanium;bis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;10-phenylphenoxathiin-10-ium;tetrakis(1,2,3,5-tetramethylbenzene);bis(triphenylsulfanium)?

The InChIKey is AOOKHFUEHMCDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23OS.C22H23S.C19H17S.C18H13OS.2C18H15S.2C15H22F2O2.4C10H14/c1-22(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;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-9(14(2,16)17)19-13(18)15-6-10-3-11(7-15)5-12(4-10)8-15;4*1-7-5-8(2)10(4)9(3)6-7/h4-17H,1-3H3;4-17H,1-3H3;2-15H,1H3;1-13H;2*1-15H;2*9-12H,3-8H2,1-2H3;4*5-6H,1-4H3/q6*+1;;;;;;.

What are the key properties of (4-tert-butylphenyl)-diphenylsulfanium;bis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;10-phenylphenoxathiin-10-ium;tetrakis(1,2,3,5-tetramethylbenzene);bis(triphenylsulfanium)?

(4-tert-butylphenyl)-diphenylsulfanium;bis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;10-phenylphenoxathiin-10-ium;tetrakis(1,2,3,5-tetramethylbenzene);bis(triphenylsulfanium) has a molecular weight of 2818.09 g/mol, XLogP of 50.84, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-tert-butylphenyl)-diphenylsulfanium;bis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;10-phenylphenoxathiin-10-ium;tetrakis(1,2,3,5-tetramethylbenzene);bis(triphenylsulfanium) is sourced from PubChem (CID 157181001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).