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

C234H267F10O13S7+7 — CID 158126511

IUPAC(4-tert-butylphenyl)-diphenylsulfanium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);3,3-difluorobutan-2-yl adamantane-2-carboxylate;(4-methylphenyl)-diphenylsulfanium;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);10-phenylphenoxathiin-10-ium;bis(1,2,3,5-tetramethylbenzene);bis(triphenylsulfanium)
SMILESCC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.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.CC(OC(=O)C1C2CC3CC(C2)CC1C3)C(C)(F)F.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
InChIInChI=1S/2C22H23OS.C22H23S.C19H17S.C18H13OS.2C18H15S.5C15H22F2O2.2C10H14/c2*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;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;4*1-9(14(2,16)17)19-13(18)15-6-10-3-11(7-15)5-12(4-10)8-15;1-8(15(2,16)17)19-14(18)13-11-4-9-3-10(6-11)7-12(13)5-9;2*1-7-5-8(2)10(4)9(3)6-7/h2*4-17H,1-3H3;4-17H,1-3H3;2-15H,1H3;1-13H;2*1-15H;4*9-12H,3-8H2,1-2H3;8-13H,3-7H2,1-2H3;2*5-6H,1-4H3/q7*+1;;;;;;;
InChIKeyFSFXZNUHKRIXMS-UHFFFAOYSA-N
MW3702.15 g/mol
LogP62.19
Rot. Bonds36

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

(4-tert-butylphenyl)-diphenylsulfanium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);3,3-difluorobutan-2-yl adamantane-2-carboxylate;(4-methylphenyl)-diphenylsulfanium;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);10-phenylphenoxathiin-10-ium;bis(1,2,3,5-tetramethylbenzene);bis(triphenylsulfanium) (PubChem CID 158126511) has the molecular formula C234H267F10O13S7+7 and a molecular weight of 3702.15 g/mol. Its IUPAC name is (4-tert-butylphenyl)-diphenylsulfanium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);3,3-difluorobutan-2-yl adamantane-2-carboxylate;(4-methylphenyl)-diphenylsulfanium;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);10-phenylphenoxathiin-10-ium;bis(1,2,3,5-tetramethylbenzene);bis(triphenylsulfanium).

Molecular Properties

Compound Name(4-tert-butylphenyl)-diphenylsulfanium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);3,3-difluorobutan-2-yl adamantane-2-carboxylate;(4-methylphenyl)-diphenylsulfanium;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);10-phenylphenoxathiin-10-ium;bis(1,2,3,5-tetramethylbenzene);bis(triphenylsulfanium)
PubChem CID158126511
Molecular FormulaC234H267F10O13S7+7
Molecular Weight3702.15 g/mol
Exact Mass3698.81
IUPAC Name(4-tert-butylphenyl)-diphenylsulfanium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);3,3-difluorobutan-2-yl adamantane-2-carboxylate;(4-methylphenyl)-diphenylsulfanium;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);10-phenylphenoxathiin-10-ium;bis(1,2,3,5-tetramethylbenzene);bis(triphenylsulfanium)
SMILESCC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.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.CC(OC(=O)C1C2CC3CC(C2)CC1C3)C(C)(F)F.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
InChIInChI=1S/2C22H23OS.C22H23S.C19H17S.C18H13OS.2C18H15S.5C15H22F2O2.2C10H14/c2*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;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;4*1-9(14(2,16)17)19-13(18)15-6-10-3-11(7-15)5-12(4-10)8-15;1-8(15(2,16)17)19-14(18)13-11-4-9-3-10(6-11)7-12(13)5-9;2*1-7-5-8(2)10(4)9(3)6-7/h2*4-17H,1-3H3;4-17H,1-3H3;2-15H,1H3;1-13H;2*1-15H;4*9-12H,3-8H2,1-2H3;8-13H,3-7H2,1-2H3;2*5-6H,1-4H3/q7*+1;;;;;;;
InChIKeyFSFXZNUHKRIXMS-UHFFFAOYSA-N
XLogP62.19
TPSA159.19 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds36
Heavy Atoms264
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003702.15
LogP ≤ 562.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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

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Related Compounds

1,1,3,3,3-Pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;10-phenylphenoxathiin-5-ium
CID 88313228
Bis((2,2-difluoro-2-oxidoperoxysulfanylethyl) adamantane-1-carboxylate);[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;triphenylsulfanium
CID 157107074
Bis(4-tert-butylphenyl)iodanium;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;4,4,5,5,6,6-hexafluoro-1lambda6,3lambda6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1-methyl-3,5-bis(trifluoromethyl)benzene;1,4-xylene
CID 157176537
(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
Bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid);3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonic acid;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;(4-methylphenyl)-diphenylsulfanium;10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium)
CID 157203090
4-(4-Tert-butylphenyl)-1,4-oxathian-4-ium;tetrakis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methane;methyl 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;triphenylsulfanium
CID 157251321
[4-(4-Butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4,4,5,5,6,6-hexafluoro-1lambda6,3lambda6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1,4-xylene
CID 157253572
2,2-Difluoropropyl 3-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate;[5-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;[2-ethyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;tris(10-phenylphenoxathiin-10-ium)
CID 157341224
1-(Benzenesulfonylsulfonyl)-4-butan-2-ylbenzene;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;1-methyl-3,5-bis(trifluoromethyl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene
CID 157386586
2-[3-(2-Methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;10-phenylphenoxathiin-10-ium;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;bis(triphenylsulfanium)
CID 157429231
2-[4-Bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonic acid;triphenylsulfanium
CID 157433688
2-[3-(2,2-Dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;10-phenylphenoxathiin-10-ium
CID 157541040

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-diphenylsulfanium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);3,3-difluorobutan-2-yl adamantane-2-carboxylate;(4-methylphenyl)-diphenylsulfanium;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);10-phenylphenoxathiin-10-ium;bis(1,2,3,5-tetramethylbenzene);bis(triphenylsulfanium)?
The IUPAC name of (4-tert-butylphenyl)-diphenylsulfanium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);3,3-difluorobutan-2-yl adamantane-2-carboxylate;(4-methylphenyl)-diphenylsulfanium;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);10-phenylphenoxathiin-10-ium;bis(1,2,3,5-tetramethylbenzene);bis(triphenylsulfanium) (CID 158126511) is (4-tert-butylphenyl)-diphenylsulfanium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);3,3-difluorobutan-2-yl adamantane-2-carboxylate;(4-methylphenyl)-diphenylsulfanium;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);10-phenylphenoxathiin-10-ium;bis(1,2,3,5-tetramethylbenzene);bis(triphenylsulfanium).
What is the SMILES notation for (4-tert-butylphenyl)-diphenylsulfanium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);3,3-difluorobutan-2-yl adamantane-2-carboxylate;(4-methylphenyl)-diphenylsulfanium;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);10-phenylphenoxathiin-10-ium;bis(1,2,3,5-tetramethylbenzene);bis(triphenylsulfanium)?
The canonical SMILES for (4-tert-butylphenyl)-diphenylsulfanium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);3,3-difluorobutan-2-yl adamantane-2-carboxylate;(4-methylphenyl)-diphenylsulfanium;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);10-phenylphenoxathiin-10-ium;bis(1,2,3,5-tetramethylbenzene);bis(triphenylsulfanium) is CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.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.CC(OC(=O)C1C2CC3CC(C2)CC1C3)C(C)(F)F.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;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);3,3-difluorobutan-2-yl adamantane-2-carboxylate;(4-methylphenyl)-diphenylsulfanium;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);10-phenylphenoxathiin-10-ium;bis(1,2,3,5-tetramethylbenzene);bis(triphenylsulfanium)?
The InChIKey is FSFXZNUHKRIXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H23OS.C22H23S.C19H17S.C18H13OS.2C18H15S.5C15H22F2O2.2C10H14/c2*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;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;4*1-9(14(2,16)17)19-13(18)15-6-10-3-11(7-15)5-12(4-10)8-15;1-8(15(2,16)17)19-14(18)13-11-4-9-3-10(6-11)7-12(13)5-9;2*1-7-5-8(2)10(4)9(3)6-7/h2*4-17H,1-3H3;4-17H,1-3H3;2-15H,1H3;1-13H;2*1-15H;4*9-12H,3-8H2,1-2H3;8-13H,3-7H2,1-2H3;2*5-6H,1-4H3/q7*+1;;;;;;;.
What are the key properties of (4-tert-butylphenyl)-diphenylsulfanium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);3,3-difluorobutan-2-yl adamantane-2-carboxylate;(4-methylphenyl)-diphenylsulfanium;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);10-phenylphenoxathiin-10-ium;bis(1,2,3,5-tetramethylbenzene);bis(triphenylsulfanium)?
(4-tert-butylphenyl)-diphenylsulfanium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);3,3-difluorobutan-2-yl adamantane-2-carboxylate;(4-methylphenyl)-diphenylsulfanium;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);10-phenylphenoxathiin-10-ium;bis(1,2,3,5-tetramethylbenzene);bis(triphenylsulfanium) has a molecular weight of 3702.15 g/mol, XLogP of 62.19, 36 rotatable bonds, 0 hydrogen bond donors, and 13 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);3,3-difluorobutan-2-yl adamantane-2-carboxylate;(4-methylphenyl)-diphenylsulfanium;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);10-phenylphenoxathiin-10-ium;bis(1,2,3,5-tetramethylbenzene);bis(triphenylsulfanium) is sourced from PubChem (CID 158126511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).