[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

C110H108O14S4+4 — CID 158187730

IUPAC[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
SMILESCCC(C)(C)C(=O)OCC(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)Oc1ccc(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.CCC(C)C(=O)OCC(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)C(=O)Oc1ccc(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C30H29O3S.C29H27O3S.C26H27O4S.C25H25O4S/c1-4-30(2,3)29(31)33-25-17-15-23(16-18-25)32-24-19-21-28(22-20-24)34(26-11-7-5-8-12-26)27-13-9-6-10-14-27;1-3-22(2)29(30)32-25-16-14-23(15-17-25)31-24-18-20-28(21-19-24)33(26-10-6-4-7-11-26)27-12-8-5-9-13-27;1-4-26(2,3)25(28)29-19-24(27)30-20-15-17-23(18-16-20)31(21-11-7-5-8-12-21)22-13-9-6-10-14-22;1-3-19(2)25(27)28-18-24(26)29-20-14-16-23(17-15-20)30(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h5-22H,4H2,1-3H3;4-22H,3H2,1-2H3;5-18H,4,19H2,1-3H3;4-17,19H,3,18H2,1-2H3/q4*+1
InChIKeyFZISDWYLWSICOS-UHFFFAOYSA-N
MW1782.33 g/mol
LogP26.39
Rot. Bonds32

About [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

[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 (PubChem CID 158187730) has the molecular formula C110H108O14S4+4 and a molecular weight of 1782.33 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID158187730
Molecular FormulaC110H108O14S4+4
Molecular Weight1782.33 g/mol
Exact Mass1780.66
IUPAC Name[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
SMILESCCC(C)(C)C(=O)OCC(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)Oc1ccc(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.CCC(C)C(=O)OCC(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)C(=O)Oc1ccc(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C30H29O3S.C29H27O3S.C26H27O4S.C25H25O4S/c1-4-30(2,3)29(31)33-25-17-15-23(16-18-25)32-24-19-21-28(22-20-24)34(26-11-7-5-8-12-26)27-13-9-6-10-14-27;1-3-22(2)29(30)32-25-16-14-23(15-17-25)31-24-18-20-28(21-19-24)33(26-10-6-4-7-11-26)27-12-8-5-9-13-27;1-4-26(2,3)25(28)29-19-24(27)30-20-15-17-23(18-16-20)31(21-11-7-5-8-12-21)22-13-9-6-10-14-22;1-3-19(2)25(27)28-18-24(26)29-20-14-16-23(17-15-20)30(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h5-22H,4H2,1-3H3;4-22H,3H2,1-2H3;5-18H,4,19H2,1-3H3;4-17,19H,3,18H2,1-2H3/q4*+1
InChIKeyFZISDWYLWSICOS-UHFFFAOYSA-N
XLogP26.39
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds32
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001782.33
LogP ≤ 526.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium;methane;[4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium
CID 159175649
[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;[4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium;(4-thianthren-5-ium-5-ylphenyl) 2,2-dimethylbutanoate;(4-thianthren-5-ium-5-ylphenyl) 2-methylbutanoate
CID 159886243
[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium
CID 161404527
(4-dibenzothiophen-5-ium-5-ylphenyl) 2,2-dimethylbutanoate;(4-dibenzothiophen-5-ium-5-ylphenyl) 2-methylbutanoate;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl] 2,2-dimethylbutanoate;[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl] 2-methylbutanoate;[4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium;(4-thianthrene-5,10-diium-5-ylphenyl) 2,2-dimethylbutanoate;(4-thianthrene-5,10-diium-5-ylphenyl) 2-methylbutanoate
CID 161155425
[4-[2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxyacetyl]oxyphenyl]-diphenylsulfanium;[4-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]oxy]phenyl]-diphenylsulfanium
CID 158725266
methyl 2,2-dimethylbutanoate;phenyl 2-methylbutanoate;prop-1-ene
CID 159582066
(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylbutanoate
CID 161424798
(4-phenylphenyl) (2S)-2-methylbutanoate
CID 18638110
(4-hydroxyphenyl) 2-methylbutanoate
CID 14573373
benzyl 2-methylbutanoate;(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 163916374
phenyl 2-methylbutanoate;trimethylalumane
CID 155613755
(4-acetyloxyphenyl) 2,2-dimethylbutanoate
CID 89117927

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCC(C)(C)C(=O)OCC(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)Oc1ccc(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.CCC(C)C(=O)OCC(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)C(=O)Oc1ccc(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.
What is the InChIKey of [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?
The InChIKey is FZISDWYLWSICOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29O3S.C29H27O3S.C26H27O4S.C25H25O4S/c1-4-30(2,3)29(31)33-25-17-15-23(16-18-25)32-24-19-21-28(22-20-24)34(26-11-7-5-8-12-26)27-13-9-6-10-14-27;1-3-22(2)29(30)32-25-16-14-23(15-17-25)31-24-18-20-28(21-19-24)33(26-10-6-4-7-11-26)27-12-8-5-9-13-27;1-4-26(2,3)25(28)29-19-24(27)30-20-15-17-23(18-16-20)31(21-11-7-5-8-12-21)22-13-9-6-10-14-22;1-3-19(2)25(27)28-18-24(26)29-20-14-16-23(17-15-20)30(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h5-22H,4H2,1-3H3;4-22H,3H2,1-2H3;5-18H,4,19H2,1-3H3;4-17,19H,3,18H2,1-2H3/q4*+1.
What are the key properties of [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?
[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 has a molecular weight of 1782.33 g/mol, XLogP of 26.39, 32 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 158187730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).