[4-[2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxyacetyl]oxyphenyl]-diphenylsulfanium;[4-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]oxy]phenyl]-diphenylsulfanium

C62H68O9S2+2 — CID 158725266

IUPAC[4-[2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxyacetyl]oxyphenyl]-diphenylsulfanium;[4-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]oxy]phenyl]-diphenylsulfanium
SMILESCCC(C)(C)C(=O)OC12CC3CC(C1)CC(Oc1ccc([S+](c4ccccc4)c4ccccc4)cc1)(C3)C2.CCC(C)(C)C(=O)OCC(=O)OCC(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C34H39O3S.C28H29O6S/c1-4-32(2,3)31(35)37-34-22-25-19-26(23-34)21-33(20-25,24-34)36-27-15-17-30(18-16-27)38(28-11-7-5-8-12-28)29-13-9-6-10-14-29;1-4-28(2,3)27(31)33-19-25(29)32-20-26(30)34-21-15-17-24(18-16-21)35(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-18,25-26H,4,19-24H2,1-3H3;5-18H,4,19-20H2,1-3H3/q2*+1
InChIKeyIKKOMSDGTGPLHX-UHFFFAOYSA-N
MW1021.35 g/mol
LogP13.44
Rot. Bonds18

About [4-[2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxyacetyl]oxyphenyl]-diphenylsulfanium;[4-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]oxy]phenyl]-diphenylsulfanium

[4-[2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxyacetyl]oxyphenyl]-diphenylsulfanium;[4-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]oxy]phenyl]-diphenylsulfanium (PubChem CID 158725266) has the molecular formula C62H68O9S2+2 and a molecular weight of 1021.35 g/mol. Its IUPAC name is [4-[2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxyacetyl]oxyphenyl]-diphenylsulfanium;[4-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]oxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxyacetyl]oxyphenyl]-diphenylsulfanium;[4-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]oxy]phenyl]-diphenylsulfanium
PubChem CID158725266
Molecular FormulaC62H68O9S2+2
Molecular Weight1021.35 g/mol
Exact Mass1020.43
IUPAC Name[4-[2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxyacetyl]oxyphenyl]-diphenylsulfanium;[4-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]oxy]phenyl]-diphenylsulfanium
SMILESCCC(C)(C)C(=O)OC12CC3CC(C1)CC(Oc1ccc([S+](c4ccccc4)c4ccccc4)cc1)(C3)C2.CCC(C)(C)C(=O)OCC(=O)OCC(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C34H39O3S.C28H29O6S/c1-4-32(2,3)31(35)37-34-22-25-19-26(23-34)21-33(20-25,24-34)36-27-15-17-30(18-16-27)38(28-11-7-5-8-12-28)29-13-9-6-10-14-29;1-4-28(2,3)27(31)33-19-25(29)32-20-26(30)34-21-15-17-24(18-16-21)35(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-18,25-26H,4,19-24H2,1-3H3;5-18H,4,19-20H2,1-3H3/q2*+1
InChIKeyIKKOMSDGTGPLHX-UHFFFAOYSA-N
XLogP13.44
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001021.35
LogP ≤ 513.44
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-(2,2-dimethylbutanoyloxy)ethanesulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 162073805
[2-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]oxy]-2-oxoethyl] 3-hydroxybenzoate
CID 58165659
[4-[2-(2,2-dimethylbutanoyloxy)acetyl]oxyphenyl]-diphenylsulfanium;[4-[4-(2,2-dimethylbutanoyloxy)phenoxy]phenyl]-diphenylsulfanium;[4-[2-(2-methylbutanoyloxy)acetyl]oxyphenyl]-diphenylsulfanium;[4-[4-(2-methylbutanoyloxy)phenoxy]phenyl]-diphenylsulfanium
CID 158187730
[4-[2-[[3-(methoxymethoxy)-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 59602076
[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] pyrrolidine-1-carboxylate
CID 67967638
[4-[2-[[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 58491431
[4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 140821766
1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-2-tricyclo[4.2.1.03,7]nonanyl)oxy]ethyl] 2,2-dimethylbutanoate
CID 91597675
[2-[2-(2-methoxy-1-phenylcyclopentyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 159436775
1-adamantyl 2,2-dimethylbutanoate;butyl 2,2-dimethylbutanoate
CID 158928757
(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(3-methyl-1-adamantyl) 2,2-dimethylbutanoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 158836813

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxyacetyl]oxyphenyl]-diphenylsulfanium;[4-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]oxy]phenyl]-diphenylsulfanium?
The IUPAC name of [4-[2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxyacetyl]oxyphenyl]-diphenylsulfanium;[4-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]oxy]phenyl]-diphenylsulfanium (CID 158725266) is [4-[2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxyacetyl]oxyphenyl]-diphenylsulfanium;[4-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]oxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxyacetyl]oxyphenyl]-diphenylsulfanium;[4-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]oxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-[2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxyacetyl]oxyphenyl]-diphenylsulfanium;[4-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]oxy]phenyl]-diphenylsulfanium is CCC(C)(C)C(=O)OC12CC3CC(C1)CC(Oc1ccc([S+](c4ccccc4)c4ccccc4)cc1)(C3)C2.CCC(C)(C)C(=O)OCC(=O)OCC(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-[2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxyacetyl]oxyphenyl]-diphenylsulfanium;[4-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]oxy]phenyl]-diphenylsulfanium?
The InChIKey is IKKOMSDGTGPLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39O3S.C28H29O6S/c1-4-32(2,3)31(35)37-34-22-25-19-26(23-34)21-33(20-25,24-34)36-27-15-17-30(18-16-27)38(28-11-7-5-8-12-28)29-13-9-6-10-14-29;1-4-28(2,3)27(31)33-19-25(29)32-20-26(30)34-21-15-17-24(18-16-21)35(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-18,25-26H,4,19-24H2,1-3H3;5-18H,4,19-20H2,1-3H3/q2*+1.
What are the key properties of [4-[2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxyacetyl]oxyphenyl]-diphenylsulfanium;[4-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]oxy]phenyl]-diphenylsulfanium?
[4-[2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxyacetyl]oxyphenyl]-diphenylsulfanium;[4-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]oxy]phenyl]-diphenylsulfanium has a molecular weight of 1021.35 g/mol, XLogP of 13.44, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxyacetyl]oxyphenyl]-diphenylsulfanium;[4-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]oxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 158725266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).