4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(4-butan-2-ylphenyl) adamantane-1-carboxylate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium

C100H132F6O19S3 — CID 158680078

IUPAC4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(4-butan-2-ylphenyl) adamantane-1-carboxylate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
SMILESCCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OCCO.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)C23CC4CC(CC(C4)C2)C3)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H28O2.C18H15S.C16H26O3.C14H20O4.C13H14F6O6S2.C10H14O.C8H16O3/c1-3-14(2)18-4-6-19(7-5-18)23-20(22)21-11-15-8-16(12-21)10-17(9-15)13-21;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;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(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-3-8(2)9-4-6-10(7-5-9)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22;1-3-8(2)9-4-6-10(11)7-5-9;1-4-8(2,3)7(10)11-6-5-9/h4-7,14-17H,3,8-13H2,1-2H3;1-15H;11-12,18H,4-10H2,1-3H3;7-11H,4-6H2,1-3H3;4-8H,3H2,1-2H3,(H,20,21,22);4-8,11H,3H2,1-2H3;9H,4-6H2,1-3H3/q;+1;;;;;/p-1
InChIKeyIEZVBDZCMALAHC-UHFFFAOYSA-M
MW1848.33 g/mol
LogP22.21
Rot. Bonds27

About 4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(4-butan-2-ylphenyl) adamantane-1-carboxylate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium

4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(4-butan-2-ylphenyl) adamantane-1-carboxylate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium (PubChem CID 158680078) has the molecular formula C100H132F6O19S3 and a molecular weight of 1848.33 g/mol. Its IUPAC name is 4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(4-butan-2-ylphenyl) adamantane-1-carboxylate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium.

Molecular Properties

Compound Name4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(4-butan-2-ylphenyl) adamantane-1-carboxylate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
PubChem CID158680078
Molecular FormulaC100H132F6O19S3
Molecular Weight1848.33 g/mol
Exact Mass1846.84
IUPAC Name4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(4-butan-2-ylphenyl) adamantane-1-carboxylate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
SMILESCCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OCCO.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)C23CC4CC(CC(C4)C2)C3)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H28O2.C18H15S.C16H26O3.C14H20O4.C13H14F6O6S2.C10H14O.C8H16O3/c1-3-14(2)18-4-6-19(7-5-18)23-20(22)21-11-15-8-16(12-21)10-17(9-15)13-21;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;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(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-3-8(2)9-4-6-10(7-5-9)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22;1-3-8(2)9-4-6-10(11)7-5-9;1-4-8(2,3)7(10)11-6-5-9/h4-7,14-17H,3,8-13H2,1-2H3;1-15H;11-12,18H,4-10H2,1-3H3;7-11H,4-6H2,1-3H3;4-8H,3H2,1-2H3,(H,20,21,22);4-8,11H,3H2,1-2H3;9H,4-6H2,1-3H3/q;+1;;;;;/p-1
InChIKeyIEZVBDZCMALAHC-UHFFFAOYSA-M
XLogP22.21
TPSA292.76 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds27
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001848.33
LogP ≤ 522.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(4-butan-2-ylphenyl) adamantane-1-carboxylate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
The IUPAC name of 4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(4-butan-2-ylphenyl) adamantane-1-carboxylate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium (CID 158680078) is 4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(4-butan-2-ylphenyl) adamantane-1-carboxylate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium.
What is the SMILES notation for 4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(4-butan-2-ylphenyl) adamantane-1-carboxylate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
The canonical SMILES for 4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(4-butan-2-ylphenyl) adamantane-1-carboxylate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium is CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OCCO.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)C23CC4CC(CC(C4)C2)C3)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(4-butan-2-ylphenyl) adamantane-1-carboxylate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
The InChIKey is IEZVBDZCMALAHC-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H28O2.C18H15S.C16H26O3.C14H20O4.C13H14F6O6S2.C10H14O.C8H16O3/c1-3-14(2)18-4-6-19(7-5-18)23-20(22)21-11-15-8-16(12-21)10-17(9-15)13-21;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;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(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-3-8(2)9-4-6-10(7-5-9)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22;1-3-8(2)9-4-6-10(11)7-5-9;1-4-8(2,3)7(10)11-6-5-9/h4-7,14-17H,3,8-13H2,1-2H3;1-15H;11-12,18H,4-10H2,1-3H3;7-11H,4-6H2,1-3H3;4-8H,3H2,1-2H3,(H,20,21,22);4-8,11H,3H2,1-2H3;9H,4-6H2,1-3H3/q;+1;;;;;/p-1.
What are the key properties of 4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(4-butan-2-ylphenyl) adamantane-1-carboxylate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(4-butan-2-ylphenyl) adamantane-1-carboxylate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium has a molecular weight of 1848.33 g/mol, XLogP of 22.21, 27 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(4-butan-2-ylphenyl) adamantane-1-carboxylate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium is sourced from PubChem (CID 158680078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).