4-butan-2-ylphenol;2-[4-(2,2-dimethylbutanoyloxy)benzoyl]oxy-1,1-difluoroethanesulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;triphenylsulfanium

C84H132F2O13S2 — CID 158099442

IUPAC4-butan-2-ylphenol;2-[4-(2,2-dimethylbutanoyloxy)benzoyl]oxy-1,1-difluoroethanesulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;triphenylsulfanium
SMILESC.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)Oc1ccc(C(=O)OCC(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(O)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C17H28O2.C16H26O3.C15H18F2O7S.C10H14O.8CH4/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-4-14(2,3)13(19)24-11-7-5-10(6-8-11)12(18)23-9-15(16,17)25(20,21)22;1-3-8(2)9-4-6-10(11)7-5-9;;;;;;;;/h1-15H;11-14H,5-10H2,1-4H3;11-12,18H,4-10H2,1-3H3;5-8H,4,9H2,1-3H3,(H,20,21,22);4-8,11H,3H2,1-2H3;8*1H4/q+1;;;;;;;;;;;;/p-1
InChIKeyFPBRHIWCKUNLLG-UHFFFAOYSA-M
MW1452.10 g/mol
LogP22.33
Rot. Bonds18

About 4-butan-2-ylphenol;2-[4-(2,2-dimethylbutanoyloxy)benzoyl]oxy-1,1-difluoroethanesulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;triphenylsulfanium

4-butan-2-ylphenol;2-[4-(2,2-dimethylbutanoyloxy)benzoyl]oxy-1,1-difluoroethanesulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;triphenylsulfanium (PubChem CID 158099442) has the molecular formula C84H132F2O13S2 and a molecular weight of 1452.10 g/mol. Its IUPAC name is 4-butan-2-ylphenol;2-[4-(2,2-dimethylbutanoyloxy)benzoyl]oxy-1,1-difluoroethanesulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;triphenylsulfanium.

Molecular Properties

Compound Name4-butan-2-ylphenol;2-[4-(2,2-dimethylbutanoyloxy)benzoyl]oxy-1,1-difluoroethanesulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;triphenylsulfanium
PubChem CID158099442
Molecular FormulaC84H132F2O13S2
Molecular Weight1452.10 g/mol
Exact Mass1450.91
IUPAC Name4-butan-2-ylphenol;2-[4-(2,2-dimethylbutanoyloxy)benzoyl]oxy-1,1-difluoroethanesulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;triphenylsulfanium
SMILESC.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)Oc1ccc(C(=O)OCC(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(O)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C17H28O2.C16H26O3.C15H18F2O7S.C10H14O.8CH4/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-4-14(2,3)13(19)24-11-7-5-10(6-8-11)12(18)23-9-15(16,17)25(20,21)22;1-3-8(2)9-4-6-10(11)7-5-9;;;;;;;;/h1-15H;11-14H,5-10H2,1-4H3;11-12,18H,4-10H2,1-3H3;5-8H,4,9H2,1-3H3,(H,20,21,22);4-8,11H,3H2,1-2H3;8*1H4/q+1;;;;;;;;;;;;/p-1
InChIKeyFPBRHIWCKUNLLG-UHFFFAOYSA-M
XLogP22.33
TPSA202.86 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001452.10
LogP ≤ 522.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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CID 10507666
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CID 10558196
5,5-Difluoro-5-(phenylsulfonyl)pentyl 6-(3-((3r,5r,7r)-adamantan-1-yl)-4-methoxyphenyl)-2-naphthoate
CID 163297716
[4-[4-[2-Fluoro-4-(8-prop-2-enoyloxyoctoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-methylbenzoate
CID 57528075
[4-[4-[2-Fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-methylbenzoate
CID 57560421
[4-[4-[2-Fluoro-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-methylbenzoate
CID 57560434
[4-[4-[[4-[4-(4-Fluorobenzoyl)phenoxy]phenyl]-diphenylmethyl]phenoxy]phenyl]-[4-[4-[4-[4-[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]methanone
CID 59648946
[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-[4-[4-[4-[(3-Ethyloxetan-3-yl)methoxy]butoxy]-2-fluorobenzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-methylbenzoate
CID 59747406
(4-Fluorophenyl)methyl 4-[2,2,2-trifluoro-1-(4-hydroxyphenyl)-1-[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]ethyl]benzoate
CID 89946351
2-[3-[3-[2-Ethyl-4-(4-fluorophenyl)-3-hydroxyphenoxy]propoxy]-2-propylphenyl]sulfonylbenzoic acid
CID 91052192
[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

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylphenol;2-[4-(2,2-dimethylbutanoyloxy)benzoyl]oxy-1,1-difluoroethanesulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;triphenylsulfanium?
The IUPAC name of 4-butan-2-ylphenol;2-[4-(2,2-dimethylbutanoyloxy)benzoyl]oxy-1,1-difluoroethanesulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;triphenylsulfanium (CID 158099442) is 4-butan-2-ylphenol;2-[4-(2,2-dimethylbutanoyloxy)benzoyl]oxy-1,1-difluoroethanesulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;triphenylsulfanium.
What is the SMILES notation for 4-butan-2-ylphenol;2-[4-(2,2-dimethylbutanoyloxy)benzoyl]oxy-1,1-difluoroethanesulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;triphenylsulfanium?
The canonical SMILES for 4-butan-2-ylphenol;2-[4-(2,2-dimethylbutanoyloxy)benzoyl]oxy-1,1-difluoroethanesulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;triphenylsulfanium is C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)Oc1ccc(C(=O)OCC(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(O)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-butan-2-ylphenol;2-[4-(2,2-dimethylbutanoyloxy)benzoyl]oxy-1,1-difluoroethanesulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;triphenylsulfanium?
The InChIKey is FPBRHIWCKUNLLG-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C17H28O2.C16H26O3.C15H18F2O7S.C10H14O.8CH4/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-4-14(2,3)13(19)24-11-7-5-10(6-8-11)12(18)23-9-15(16,17)25(20,21)22;1-3-8(2)9-4-6-10(11)7-5-9;;;;;;;;/h1-15H;11-14H,5-10H2,1-4H3;11-12,18H,4-10H2,1-3H3;5-8H,4,9H2,1-3H3,(H,20,21,22);4-8,11H,3H2,1-2H3;8*1H4/q+1;;;;;;;;;;;;/p-1.
What are the key properties of 4-butan-2-ylphenol;2-[4-(2,2-dimethylbutanoyloxy)benzoyl]oxy-1,1-difluoroethanesulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;triphenylsulfanium?
4-butan-2-ylphenol;2-[4-(2,2-dimethylbutanoyloxy)benzoyl]oxy-1,1-difluoroethanesulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;triphenylsulfanium has a molecular weight of 1452.10 g/mol, XLogP of 22.33, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylphenol;2-[4-(2,2-dimethylbutanoyloxy)benzoyl]oxy-1,1-difluoroethanesulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;triphenylsulfanium is sourced from PubChem (CID 158099442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).