[4-[3-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[4-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-(thiolan-1-ium-1-yl)acetate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone

C125H122O11S6+6 — CID 162205952

IUPAC[4-[3-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[4-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-(thiolan-1-ium-1-yl)acetate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
SMILESCC1(OC(=O)C[S+]2CCCC2)C2CC3CC(C2)CC1C3.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)c1ccc(C(=O)Oc2c(C)cc([S+](c3ccccc3)c3ccccc3)cc2C)cc1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)c1cccc(C(=O)Oc2c(C)cc([S+](c3ccccc3)c3ccccc3)cc2C)c1.O=C(C[S+]1CCCC1)c1ccccc1
InChIInChI=1S/2C48H40O4S2.C17H27O2S.C12H15OS/c1-33-28-43(53(39-20-9-5-10-21-39)40-22-11-6-12-23-40)29-34(2)45(33)51-47(49)37-18-17-19-38(32-37)48(50)52-46-35(3)30-44(31-36(46)4)54(41-24-13-7-14-25-41)42-26-15-8-16-27-42;1-33-29-43(53(39-17-9-5-10-18-39)40-19-11-6-12-20-40)30-34(2)45(33)51-47(49)37-25-27-38(28-26-37)48(50)52-46-35(3)31-44(32-36(46)4)54(41-21-13-7-14-22-41)42-23-15-8-16-24-42;1-17(19-16(18)11-20-4-2-3-5-20)14-7-12-6-13(9-14)10-15(17)8-12;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11/h2*5-32H,1-4H3;12-15H,2-11H2,1H3;1-3,6-7H,4-5,8-10H2/q2*+2;2*+1
InChIKeyZSENZLSMXLUTKI-UHFFFAOYSA-N
MW1992.74 g/mol
LogP28.54
Rot. Bonds26

About [4-[3-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[4-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-(thiolan-1-ium-1-yl)acetate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone

[4-[3-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[4-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-(thiolan-1-ium-1-yl)acetate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone (PubChem CID 162205952) has the molecular formula C125H122O11S6+6 and a molecular weight of 1992.74 g/mol. Its IUPAC name is [4-[3-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[4-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-(thiolan-1-ium-1-yl)acetate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name[4-[3-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[4-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-(thiolan-1-ium-1-yl)acetate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
PubChem CID162205952
Molecular FormulaC125H122O11S6+6
Molecular Weight1992.74 g/mol
Exact Mass1990.73
IUPAC Name[4-[3-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[4-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-(thiolan-1-ium-1-yl)acetate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
SMILESCC1(OC(=O)C[S+]2CCCC2)C2CC3CC(C2)CC1C3.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)c1ccc(C(=O)Oc2c(C)cc([S+](c3ccccc3)c3ccccc3)cc2C)cc1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)c1cccc(C(=O)Oc2c(C)cc([S+](c3ccccc3)c3ccccc3)cc2C)c1.O=C(C[S+]1CCCC1)c1ccccc1
InChIInChI=1S/2C48H40O4S2.C17H27O2S.C12H15OS/c1-33-28-43(53(39-20-9-5-10-21-39)40-22-11-6-12-23-40)29-34(2)45(33)51-47(49)37-18-17-19-38(32-37)48(50)52-46-35(3)30-44(31-36(46)4)54(41-24-13-7-14-25-41)42-26-15-8-16-27-42;1-33-29-43(53(39-17-9-5-10-18-39)40-19-11-6-12-20-40)30-34(2)45(33)51-47(49)37-25-27-38(28-26-37)48(50)52-46-35(3)31-44(32-36(46)4)54(41-21-13-7-14-22-41)42-23-15-8-16-24-42;1-17(19-16(18)11-20-4-2-3-5-20)14-7-12-6-13(9-14)10-15(17)8-12;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11/h2*5-32H,1-4H3;12-15H,2-11H2,1H3;1-3,6-7H,4-5,8-10H2/q2*+2;2*+1
InChIKeyZSENZLSMXLUTKI-UHFFFAOYSA-N
XLogP28.54
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001992.74
LogP ≤ 528.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [4-[3-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[4-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-(thiolan-1-ium-1-yl)acetate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium
CID 160665868
[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[2-methyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 162087696
[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;[4-[3-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[4-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium
CID 157186420
(2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenoxy]acetate
CID 153282804
[3,5-dimethyl-4-[2-[(4-methyl-4-tricyclo[4.4.1.13,8]dodecanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 176780257
(2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-[methyl(diphenyl)-λ4-sulfanyl]phenoxy]acetate
CID 147651636
(4-methyl-1-phenacylthian-1-ium-4-yl) 2-methylprop-2-enoate bromide
CID 161170213
(2,2-difluoro-2-oxidoperoxysulfanylethyl) adamantane-1-carboxylate;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 158483910
cyclohexa-2,4-dien-1-yl-[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
CID 59289700
[3-(2,3,4,5,6-pentafluorophenoxy)carbonylphenyl]-diphenylsulfanium
CID 171721590
bis(3,5-difluorophenyl)-phenylsulfanium;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]acetyl]oxyphenyl]-diphenylsulfanium;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;[4-[2-(1-ethylcyclopentyl)oxyacetyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;(3-methylphenyl)-diphenylsulfanium
CID 161061147
[4-(cyclohexanecarbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(cyclohexanecarbonyloxy)phenyl]-diphenylsulfanium
CID 160996231

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[4-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-(thiolan-1-ium-1-yl)acetate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?
The IUPAC name of [4-[3-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[4-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-(thiolan-1-ium-1-yl)acetate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone (CID 162205952) is [4-[3-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[4-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-(thiolan-1-ium-1-yl)acetate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone.
What is the SMILES notation for [4-[3-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[4-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-(thiolan-1-ium-1-yl)acetate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?
The canonical SMILES for [4-[3-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[4-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-(thiolan-1-ium-1-yl)acetate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone is CC1(OC(=O)C[S+]2CCCC2)C2CC3CC(C2)CC1C3.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)c1ccc(C(=O)Oc2c(C)cc([S+](c3ccccc3)c3ccccc3)cc2C)cc1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)c1cccc(C(=O)Oc2c(C)cc([S+](c3ccccc3)c3ccccc3)cc2C)c1.O=C(C[S+]1CCCC1)c1ccccc1.
What is the InChIKey of [4-[3-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[4-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-(thiolan-1-ium-1-yl)acetate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?
The InChIKey is ZSENZLSMXLUTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C48H40O4S2.C17H27O2S.C12H15OS/c1-33-28-43(53(39-20-9-5-10-21-39)40-22-11-6-12-23-40)29-34(2)45(33)51-47(49)37-18-17-19-38(32-37)48(50)52-46-35(3)30-44(31-36(46)4)54(41-24-13-7-14-25-41)42-26-15-8-16-27-42;1-33-29-43(53(39-17-9-5-10-18-39)40-19-11-6-12-20-40)30-34(2)45(33)51-47(49)37-25-27-38(28-26-37)48(50)52-46-35(3)31-44(32-36(46)4)54(41-21-13-7-14-22-41)42-23-15-8-16-24-42;1-17(19-16(18)11-20-4-2-3-5-20)14-7-12-6-13(9-14)10-15(17)8-12;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11/h2*5-32H,1-4H3;12-15H,2-11H2,1H3;1-3,6-7H,4-5,8-10H2/q2*+2;2*+1.
What are the key properties of [4-[3-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[4-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-(thiolan-1-ium-1-yl)acetate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?
[4-[3-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[4-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-(thiolan-1-ium-1-yl)acetate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone has a molecular weight of 1992.74 g/mol, XLogP of 28.54, 26 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[4-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-(thiolan-1-ium-1-yl)acetate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone is sourced from PubChem (CID 162205952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).