[4-[2-(1-adamantyloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)-methylsulfanium;bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;tributylsulfanium;trimethylsulfanium

C172H211F12NO8S11+10 — CID 158010319

IUPAC[4-[2-(1-adamantyloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)-methylsulfanium;bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;tributylsulfanium;trimethylsulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)C(F)(F)F)cc1.CCCC[S+](CCCC)CCCC.COc1c(C)cc([S+](c2ccccc2)C(F)(F)F)cc1C.C[S+](C)C.C[S+](C)c1ccccc1.C[S+](c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC12CC3CC(CC(C3)C1)C2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCCCN(C)C.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OS(=O)(=O)C(F)(F)F.FC(F)(F)[S+](c1ccccc1)c1ccccc1
InChIInChI=1S/C32H35O3S.C25H30NOS.C21H18F3O3S2.C21H26F3S.C21H29S.C16H16F3OS.C13H10F3S.C12H27S.C8H11S.C3H9S/c1-22-13-29(36(27-9-5-3-6-10-27)28-11-7-4-8-12-28)14-23(2)31(22)34-21-30(33)35-32-18-24-15-25(19-32)17-26(16-24)20-32;1-20-18-24(19-21(2)25(20)27-17-11-16-26(3)4)28(22-12-7-5-8-13-22)23-14-9-6-10-15-23;1-15-13-19(14-16(2)20(15)27-29(25,26)21(22,23)24)28(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-19(2,3)15-7-11-17(12-8-15)25(21(22,23)24)18-13-9-16(10-14-18)20(4,5)6;1-20(2,3)16-8-12-18(13-9-16)22(7)19-14-10-17(11-15-19)21(4,5)6;1-11-9-14(10-12(2)15(11)20-3)21(16(17,18)19)13-7-5-4-6-8-13;14-13(15,16)17(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-4-7-10-13(11-8-5-2)12-9-6-3;1-9(2)8-6-4-3-5-7-8;1-4(2)3/h3-14,24-26H,15-21H2,1-2H3;5-10,12-15,18-19H,11,16-17H2,1-4H3;3-14H,1-2H3;7-14H,1-6H3;8-15H,1-7H3;4-10H,1-3H3;1-10H;4-12H2,1-3H3;3-7H,1-2H3;1-3H3/q10*+1
InChIKeyFEUPLAKCUUDTFC-UHFFFAOYSA-N
MW3001.29 g/mol
LogP46.96
Rot. Bonds39

About [4-[2-(1-adamantyloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)-methylsulfanium;bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;tributylsulfanium;trimethylsulfanium

[4-[2-(1-adamantyloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)-methylsulfanium;bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;tributylsulfanium;trimethylsulfanium (PubChem CID 158010319) has the molecular formula C172H211F12NO8S11+10 and a molecular weight of 3001.29 g/mol. Its IUPAC name is [4-[2-(1-adamantyloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)-methylsulfanium;bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;tributylsulfanium;trimethylsulfanium.

Molecular Properties

Compound Name[4-[2-(1-adamantyloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)-methylsulfanium;bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;tributylsulfanium;trimethylsulfanium
PubChem CID158010319
Molecular FormulaC172H211F12NO8S11+10
Molecular Weight3001.29 g/mol
Exact Mass2998.28
IUPAC Name[4-[2-(1-adamantyloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)-methylsulfanium;bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;tributylsulfanium;trimethylsulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)C(F)(F)F)cc1.CCCC[S+](CCCC)CCCC.COc1c(C)cc([S+](c2ccccc2)C(F)(F)F)cc1C.C[S+](C)C.C[S+](C)c1ccccc1.C[S+](c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC12CC3CC(CC(C3)C1)C2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCCCN(C)C.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OS(=O)(=O)C(F)(F)F.FC(F)(F)[S+](c1ccccc1)c1ccccc1
InChIInChI=1S/C32H35O3S.C25H30NOS.C21H18F3O3S2.C21H26F3S.C21H29S.C16H16F3OS.C13H10F3S.C12H27S.C8H11S.C3H9S/c1-22-13-29(36(27-9-5-3-6-10-27)28-11-7-4-8-12-28)14-23(2)31(22)34-21-30(33)35-32-18-24-15-25(19-32)17-26(16-24)20-32;1-20-18-24(19-21(2)25(20)27-17-11-16-26(3)4)28(22-12-7-5-8-13-22)23-14-9-6-10-15-23;1-15-13-19(14-16(2)20(15)27-29(25,26)21(22,23)24)28(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-19(2,3)15-7-11-17(12-8-15)25(21(22,23)24)18-13-9-16(10-14-18)20(4,5)6;1-20(2,3)16-8-12-18(13-9-16)22(7)19-14-10-17(11-15-19)21(4,5)6;1-11-9-14(10-12(2)15(11)20-3)21(16(17,18)19)13-7-5-4-6-8-13;14-13(15,16)17(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-4-7-10-13(11-8-5-2)12-9-6-3;1-9(2)8-6-4-3-5-7-8;1-4(2)3/h3-14,24-26H,15-21H2,1-2H3;5-10,12-15,18-19H,11,16-17H2,1-4H3;3-14H,1-2H3;7-14H,1-6H3;8-15H,1-7H3;4-10H,1-3H3;1-10H;4-12H2,1-3H3;3-7H,1-2H3;1-3H3/q10*+1
InChIKeyFEUPLAKCUUDTFC-UHFFFAOYSA-N
XLogP46.96
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds39
Heavy Atoms204
Complexity

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003001.29
LogP ≤ 546.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [4-[2-(1-adamantyloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)-methylsulfanium;bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;tributylsulfanium;trimethylsulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(1-adamantyloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)-methylsulfanium;bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;tributylsulfanium;trimethylsulfanium?
The IUPAC name of [4-[2-(1-adamantyloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)-methylsulfanium;bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;tributylsulfanium;trimethylsulfanium (CID 158010319) is [4-[2-(1-adamantyloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)-methylsulfanium;bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;tributylsulfanium;trimethylsulfanium.
What is the SMILES notation for [4-[2-(1-adamantyloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)-methylsulfanium;bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;tributylsulfanium;trimethylsulfanium?
The canonical SMILES for [4-[2-(1-adamantyloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)-methylsulfanium;bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;tributylsulfanium;trimethylsulfanium is CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)C(F)(F)F)cc1.CCCC[S+](CCCC)CCCC.COc1c(C)cc([S+](c2ccccc2)C(F)(F)F)cc1C.C[S+](C)C.C[S+](C)c1ccccc1.C[S+](c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC12CC3CC(CC(C3)C1)C2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCCCN(C)C.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OS(=O)(=O)C(F)(F)F.FC(F)(F)[S+](c1ccccc1)c1ccccc1.
What is the InChIKey of [4-[2-(1-adamantyloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)-methylsulfanium;bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;tributylsulfanium;trimethylsulfanium?
The InChIKey is FEUPLAKCUUDTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35O3S.C25H30NOS.C21H18F3O3S2.C21H26F3S.C21H29S.C16H16F3OS.C13H10F3S.C12H27S.C8H11S.C3H9S/c1-22-13-29(36(27-9-5-3-6-10-27)28-11-7-4-8-12-28)14-23(2)31(22)34-21-30(33)35-32-18-24-15-25(19-32)17-26(16-24)20-32;1-20-18-24(19-21(2)25(20)27-17-11-16-26(3)4)28(22-12-7-5-8-13-22)23-14-9-6-10-15-23;1-15-13-19(14-16(2)20(15)27-29(25,26)21(22,23)24)28(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-19(2,3)15-7-11-17(12-8-15)25(21(22,23)24)18-13-9-16(10-14-18)20(4,5)6;1-20(2,3)16-8-12-18(13-9-16)22(7)19-14-10-17(11-15-19)21(4,5)6;1-11-9-14(10-12(2)15(11)20-3)21(16(17,18)19)13-7-5-4-6-8-13;14-13(15,16)17(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-4-7-10-13(11-8-5-2)12-9-6-3;1-9(2)8-6-4-3-5-7-8;1-4(2)3/h3-14,24-26H,15-21H2,1-2H3;5-10,12-15,18-19H,11,16-17H2,1-4H3;3-14H,1-2H3;7-14H,1-6H3;8-15H,1-7H3;4-10H,1-3H3;1-10H;4-12H2,1-3H3;3-7H,1-2H3;1-3H3/q10*+1.
What are the key properties of [4-[2-(1-adamantyloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)-methylsulfanium;bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;tributylsulfanium;trimethylsulfanium?
[4-[2-(1-adamantyloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)-methylsulfanium;bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;tributylsulfanium;trimethylsulfanium has a molecular weight of 3001.29 g/mol, XLogP of 46.96, 39 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(1-adamantyloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)-methylsulfanium;bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;tributylsulfanium;trimethylsulfanium is sourced from PubChem (CID 158010319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).