[4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;(3-oxo-1-phenylbutyl) 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;4-propan-2-ylphenol

C114H182F8NO22S4- — CID 160526001

IUPAC[4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;(3-oxo-1-phenylbutyl) 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;4-propan-2-ylphenol
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.CC(C)c1ccc(O)cc1.CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC(C)c1ccccc1.CCC(C)(C)C(=O)OC(CC(C)=O)c1ccccc1.CCC(C)(C)C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCC(C)c1ccc(C(=O)Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.CCC(C)c1ccc(O)cc1.O=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C29H27O2S.C16H22O3.C14H20O2.C10H16F2O7S.C10H20O2.C10H14O.C9H12O.C3F6NO4S2.13CH4/c1-3-22(2)23-14-16-24(17-15-23)29(30)31-25-18-20-28(21-19-25)32(26-10-6-4-7-11-26)27-12-8-5-9-13-27;1-5-16(3,4)15(18)19-14(11-12(2)17)13-9-7-6-8-10-13;1-5-14(3,4)13(15)16-11(2)12-9-7-6-8-10-12;1-4-9(2,3)7(13)18-5-6-19-8(14)10(11,12)20(15,16)17;1-7-10(5,6)8(11)12-9(2,3)4;1-3-8(2)9-4-6-10(11)7-5-9;1-7(2)8-3-5-9(10)6-4-8;4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9;;;;;;;;;;;;;/h4-22H,3H2,1-2H3;6-10,14H,5,11H2,1-4H3;6-11H,5H2,1-4H3;4-6H2,1-3H3,(H,15,16,17);7H2,1-6H3;4-8,11H,3H2,1-2H3;3-7,10H,1-2H3;;13*1H4/q+1;;;;;;;-1;;;;;;;;;;;;;/p-1
InChIKeyQUWYOCLAJSNIAJ-UHFFFAOYSA-M
MW2198.95 g/mol
LogP32.88
Rot. Bonds29

About [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;(3-oxo-1-phenylbutyl) 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;4-propan-2-ylphenol

[4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;(3-oxo-1-phenylbutyl) 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;4-propan-2-ylphenol (PubChem CID 160526001) has the molecular formula C114H182F8NO22S4- and a molecular weight of 2198.95 g/mol. Its IUPAC name is [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;(3-oxo-1-phenylbutyl) 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;4-propan-2-ylphenol.

Molecular Properties

Compound Name[4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;(3-oxo-1-phenylbutyl) 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;4-propan-2-ylphenol
PubChem CID160526001
Molecular FormulaC114H182F8NO22S4-
Molecular Weight2198.95 g/mol
Exact Mass2197.19
IUPAC Name[4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;(3-oxo-1-phenylbutyl) 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;4-propan-2-ylphenol
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.CC(C)c1ccc(O)cc1.CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC(C)c1ccccc1.CCC(C)(C)C(=O)OC(CC(C)=O)c1ccccc1.CCC(C)(C)C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCC(C)c1ccc(C(=O)Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.CCC(C)c1ccc(O)cc1.O=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C29H27O2S.C16H22O3.C14H20O2.C10H16F2O7S.C10H20O2.C10H14O.C9H12O.C3F6NO4S2.13CH4/c1-3-22(2)23-14-16-24(17-15-23)29(30)31-25-18-20-28(21-19-25)32(26-10-6-4-7-11-26)27-12-8-5-9-13-27;1-5-16(3,4)15(18)19-14(11-12(2)17)13-9-7-6-8-10-13;1-5-14(3,4)13(15)16-11(2)12-9-7-6-8-10-12;1-4-9(2,3)7(13)18-5-6-19-8(14)10(11,12)20(15,16)17;1-7-10(5,6)8(11)12-9(2,3)4;1-3-8(2)9-4-6-10(11)7-5-9;1-7(2)8-3-5-9(10)6-4-8;4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9;;;;;;;;;;;;;/h4-22H,3H2,1-2H3;6-10,14H,5,11H2,1-4H3;6-11H,5H2,1-4H3;4-6H2,1-3H3,(H,15,16,17);7H2,1-6H3;4-8,11H,3H2,1-2H3;3-7,10H,1-2H3;;13*1H4/q+1;;;;;;;-1;;;;;;;;;;;;;/p-1
InChIKeyQUWYOCLAJSNIAJ-UHFFFAOYSA-M
XLogP32.88
TPSA354.91 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds29
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002198.95
LogP ≤ 532.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;(3-oxo-1-phenylbutyl) 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;4-propan-2-ylphenol with MolForge

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Related Compounds

[4-[4-[[4-[4-(4-Fluorobenzoyl)phenoxy]phenyl]-diphenylmethyl]phenoxy]phenyl]-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]methanone
CID 59648952
(4-Fluorophenyl)methyl 4-[2,2,2-trifluoro-1-(4-hydroxyphenyl)-1-[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]ethyl]benzoate
CID 89946351
[4-[4-[[4-[4-(4-Fluorobenzoyl)phenoxy]phenyl]-diphenylmethyl]phenoxy]phenyl]-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]methanone;sulfuric acid
CID 91558427
2-(1-Adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol
CID 123694422
Bis(4-tert-butylphenyl)iodanium;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;4,4,5,5,6,6-hexafluoro-1lambda6,3lambda6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1-methyl-3,5-bis(trifluoromethyl)benzene;1,4-xylene
CID 157176537
Bis(4-butan-2-ylphenol);tert-butyl 2-(4-butan-2-ylphenoxy)acetate;(4-tert-butylphenyl)sulfanium;(4-cyclohexylphenyl)-diphenylsulfanium;3-[4-[2-[5-(2,2-dimethylbutanoyl)-2-bicyclo[2.2.1]heptanyl]-2-oxoacetyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-[4-[2,2-dimethylbutanoyloxycarbonyl(dimethyl)-lambda4-sulfanyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 4-butan-2-ylbenzoate;formaldehyde
CID 157188628
[4-(4-Butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4,4,5,5,6,6-hexafluoro-1lambda6,3lambda6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1,4-xylene
CID 157253572
2-(Adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;bis([4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylsulfanium);[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;methylsulfonyl(trifluoromethylsulfonyl)azanide;1,1,3,3-tetrafluorobutane-1-sulfonate
CID 157368554
3-[4-[12-(2,2-Dimethylbutanoyloxy)dodecoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;triphenylsulfanium
CID 157484326
Bis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);1-butan-2-yl-4-methylbenzene;4-butan-2-ylphenol;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;1,2-dimethyl-1,2-dihydroacenaphthylene;methane;[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylsulfanium
CID 157496353
Bis(bis(4-tert-butylphenyl)iodanium);diphenyliodanium;1,1,2,2,3,3-hexafluorobutane-1-sulfonate;3-hydroxy-2-methoxy-1,2-diphenylpropan-1-one;1-(4-hydroxyphenyl)ethanone;methanesulfonate;4-methylbenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;hexafluorophosphate
CID 157581523
4-[(4-Butan-2-ylphenyl)methoxy]benzenesulfonate;bis(4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate);diphenyl-[4-(1-phenylethoxycarbonyl)phenyl]sulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
CID 157657721

Frequently Asked Questions

What is the IUPAC name of [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;(3-oxo-1-phenylbutyl) 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;4-propan-2-ylphenol?
The IUPAC name of [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;(3-oxo-1-phenylbutyl) 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;4-propan-2-ylphenol (CID 160526001) is [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;(3-oxo-1-phenylbutyl) 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;4-propan-2-ylphenol.
What is the SMILES notation for [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;(3-oxo-1-phenylbutyl) 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;4-propan-2-ylphenol?
The canonical SMILES for [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;(3-oxo-1-phenylbutyl) 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;4-propan-2-ylphenol is C.C.C.C.C.C.C.C.C.C.C.C.C.CC(C)c1ccc(O)cc1.CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC(C)c1ccccc1.CCC(C)(C)C(=O)OC(CC(C)=O)c1ccccc1.CCC(C)(C)C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCC(C)c1ccc(C(=O)Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.CCC(C)c1ccc(O)cc1.O=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;(3-oxo-1-phenylbutyl) 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;4-propan-2-ylphenol?
The InChIKey is QUWYOCLAJSNIAJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H27O2S.C16H22O3.C14H20O2.C10H16F2O7S.C10H20O2.C10H14O.C9H12O.C3F6NO4S2.13CH4/c1-3-22(2)23-14-16-24(17-15-23)29(30)31-25-18-20-28(21-19-25)32(26-10-6-4-7-11-26)27-12-8-5-9-13-27;1-5-16(3,4)15(18)19-14(11-12(2)17)13-9-7-6-8-10-13;1-5-14(3,4)13(15)16-11(2)12-9-7-6-8-10-12;1-4-9(2,3)7(13)18-5-6-19-8(14)10(11,12)20(15,16)17;1-7-10(5,6)8(11)12-9(2,3)4;1-3-8(2)9-4-6-10(11)7-5-9;1-7(2)8-3-5-9(10)6-4-8;4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9;;;;;;;;;;;;;/h4-22H,3H2,1-2H3;6-10,14H,5,11H2,1-4H3;6-11H,5H2,1-4H3;4-6H2,1-3H3,(H,15,16,17);7H2,1-6H3;4-8,11H,3H2,1-2H3;3-7,10H,1-2H3;;13*1H4/q+1;;;;;;;-1;;;;;;;;;;;;;/p-1.
What are the key properties of [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;(3-oxo-1-phenylbutyl) 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;4-propan-2-ylphenol?
[4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;(3-oxo-1-phenylbutyl) 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;4-propan-2-ylphenol has a molecular weight of 2198.95 g/mol, XLogP of 32.88, 29 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;(3-oxo-1-phenylbutyl) 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;4-propan-2-ylphenol is sourced from PubChem (CID 160526001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).