[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

C94H92O8S6+4 — CID 159886243

IUPAC[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
SMILESCCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)Oc1ccc([S+]2c3ccccc3Sc3ccccc32)cc1.CCC(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)C(=O)Oc1ccc([S+]2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C24H23O2S2.C24H25O2S.C23H21O2S2.C23H23O2S/c1-4-24(2,3)23(25)26-17-13-15-18(16-14-17)28-21-11-7-5-9-19(21)27-20-10-6-8-12-22(20)28;1-4-24(2,3)23(25)26-19-15-17-22(18-16-19)27(20-11-7-5-8-12-20)21-13-9-6-10-14-21;1-3-16(2)23(24)25-17-12-14-18(15-13-17)27-21-10-6-4-8-19(21)26-20-9-5-7-11-22(20)27;1-3-18(2)23(24)25-19-14-16-22(17-15-19)26(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h5-16H,4H2,1-3H3;5-18H,4H2,1-3H3;4-16H,3H2,1-2H3;4-18H,3H2,1-2H3/q4*+1
InChIKeyNUEFKSDYZXAVCT-UHFFFAOYSA-N
MW1542.16 g/mol
LogP24.64
Rot. Bonds20

About [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

[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 (PubChem CID 159886243) has the molecular formula C94H92O8S6+4 and a molecular weight of 1542.16 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID159886243
Molecular FormulaC94H92O8S6+4
Molecular Weight1542.16 g/mol
Exact Mass1540.51
IUPAC Name[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
SMILESCCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)Oc1ccc([S+]2c3ccccc3Sc3ccccc32)cc1.CCC(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)C(=O)Oc1ccc([S+]2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C24H23O2S2.C24H25O2S.C23H21O2S2.C23H23O2S/c1-4-24(2,3)23(25)26-17-13-15-18(16-14-17)28-21-11-7-5-9-19(21)27-20-10-6-8-12-22(20)28;1-4-24(2,3)23(25)26-19-15-17-22(18-16-19)27(20-11-7-5-8-12-20)21-13-9-6-10-14-21;1-3-16(2)23(24)25-17-12-14-18(15-13-17)27-21-10-6-4-8-19(21)26-20-9-5-7-11-22(20)27;1-3-18(2)23(24)25-19-14-16-22(17-15-19)26(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h5-16H,4H2,1-3H3;5-18H,4H2,1-3H3;4-16H,3H2,1-2H3;4-18H,3H2,1-2H3/q4*+1
InChIKeyNUEFKSDYZXAVCT-UHFFFAOYSA-N
XLogP24.64
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001542.16
LogP ≤ 524.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-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 with MolForge

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Related Compounds

(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-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-(2,2-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
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
bis[4-(2-bromopropanoyloxy)phenyl]-phenylsulfanium;(3-dibenzothiophen-5-ium-5-ylphenyl) 2-bromo-2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-bromo-2-methylpropanoate;(3-phenoxathiin-10-ium-10-ylphenyl) 2-bromo-2-methylpropanoate;(3-thianthren-5-ium-5-ylphenyl) 2-bromo-2-methylpropanoate
CID 158028514
(4-phenylphenyl) (2S)-2-methylbutanoate
CID 18638110
[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
tris(1,1-difluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate);bis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);(4-hydroxyphenyl)-diphenylsulfanium;methane;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;10-phenyl-9H-thioxanthen-10-ium
CID 160809288
4-butan-2-ylbenzenesulfonate;bis(4-(2,2-dimethylbutanoyloxy)benzenesulfonate);1,2-dimethyl-1,2-dihydroacenaphthylene;tris((4-hydroxyphenyl) 2,2-dimethylbutanoate);bis(10-phenylphenoxathiin-10-ium);triphenylsulfanium
CID 161354914
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-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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)Oc1ccc([S+]2c3ccccc3Sc3ccccc32)cc1.CCC(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)C(=O)Oc1ccc([S+]2c3ccccc3Sc3ccccc32)cc1.
What is the InChIKey of [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?
The InChIKey is NUEFKSDYZXAVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23O2S2.C24H25O2S.C23H21O2S2.C23H23O2S/c1-4-24(2,3)23(25)26-17-13-15-18(16-14-17)28-21-11-7-5-9-19(21)27-20-10-6-8-12-22(20)28;1-4-24(2,3)23(25)26-19-15-17-22(18-16-19)27(20-11-7-5-8-12-20)21-13-9-6-10-14-21;1-3-16(2)23(24)25-17-12-14-18(15-13-17)27-21-10-6-4-8-19(21)26-20-9-5-7-11-22(20)27;1-3-18(2)23(24)25-19-14-16-22(17-15-19)26(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h5-16H,4H2,1-3H3;5-18H,4H2,1-3H3;4-16H,3H2,1-2H3;4-18H,3H2,1-2H3/q4*+1.
What are the key properties of [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?
[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 has a molecular weight of 1542.16 g/mol, XLogP of 24.64, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 159886243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).