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

C141H166F8O9S4+4 — CID 159768322

IUPAC(4-tert-butylphenyl)-diphenylsulfanium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;triphenylsulfanium
SMILESCC(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.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H23OS.C22H23S.C19H17S.C18H15S.4C15H22F2O2/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;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;4*1-9(14(2,16)17)19-13(18)15-6-10-3-11(7-15)5-12(4-10)8-15/h4-17H,1-3H3;4-17H,1-3H3;2-15H,1H3;1-15H;4*9-12H,3-8H2,1-2H3/q4*+1;;;;
InChIKeyNFUDYBCCNCTPCI-UHFFFAOYSA-N
MW2285.12 g/mol
LogP37.07
Rot. Bonds25

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

(4-tert-butylphenyl)-diphenylsulfanium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;triphenylsulfanium (PubChem CID 159768322) has the molecular formula C141H166F8O9S4+4 and a molecular weight of 2285.12 g/mol. Its IUPAC name is (4-tert-butylphenyl)-diphenylsulfanium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;triphenylsulfanium.

Molecular Properties

Compound Name(4-tert-butylphenyl)-diphenylsulfanium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;triphenylsulfanium
PubChem CID159768322
Molecular FormulaC141H166F8O9S4+4
Molecular Weight2285.12 g/mol
Exact Mass2283.13
IUPAC Name(4-tert-butylphenyl)-diphenylsulfanium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;triphenylsulfanium
SMILESCC(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.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H23OS.C22H23S.C19H17S.C18H15S.4C15H22F2O2/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;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;4*1-9(14(2,16)17)19-13(18)15-6-10-3-11(7-15)5-12(4-10)8-15/h4-17H,1-3H3;4-17H,1-3H3;2-15H,1H3;1-15H;4*9-12H,3-8H2,1-2H3/q4*+1;;;;
InChIKeyNFUDYBCCNCTPCI-UHFFFAOYSA-N
XLogP37.07
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms162
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002285.12
LogP ≤ 537.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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 (4-tert-butylphenyl)-diphenylsulfanium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;triphenylsulfanium?
The IUPAC name of (4-tert-butylphenyl)-diphenylsulfanium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;triphenylsulfanium (CID 159768322) is (4-tert-butylphenyl)-diphenylsulfanium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;triphenylsulfanium.
What is the SMILES notation for (4-tert-butylphenyl)-diphenylsulfanium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;triphenylsulfanium?
The canonical SMILES for (4-tert-butylphenyl)-diphenylsulfanium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;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.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (4-tert-butylphenyl)-diphenylsulfanium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;triphenylsulfanium?
The InChIKey is NFUDYBCCNCTPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23OS.C22H23S.C19H17S.C18H15S.4C15H22F2O2/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;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;4*1-9(14(2,16)17)19-13(18)15-6-10-3-11(7-15)5-12(4-10)8-15/h4-17H,1-3H3;4-17H,1-3H3;2-15H,1H3;1-15H;4*9-12H,3-8H2,1-2H3/q4*+1;;;;.
What are the key properties of (4-tert-butylphenyl)-diphenylsulfanium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;triphenylsulfanium?
(4-tert-butylphenyl)-diphenylsulfanium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;triphenylsulfanium has a molecular weight of 2285.12 g/mol, XLogP of 37.07, 25 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-diphenylsulfanium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;triphenylsulfanium is sourced from PubChem (CID 159768322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).