4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(4-butan-2-ylphenoxy)acetate;bis(triphenylsulfanium)

C115H125F12NO20S6 — CID 159713446

IUPAC4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(4-butan-2-ylphenoxy)acetate;bis(triphenylsulfanium)
SMILESCCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(OC)C23CC4CC(CC(C4)C2)C3)cc1.CCC(C)c1ccc(OCC(=O)OC2C3CC4C2OC(=O)C4(C#N)C3)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])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.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H32O2.C21H23NO5.2C18H15S.2C13H14F6O6S2.C10H14O/c1-4-15(2)19-5-7-20(8-6-19)24-21(23-3)22-12-16-9-17(13-22)11-18(10-16)14-22;1-3-12(2)13-4-6-15(7-5-13)25-10-17(23)26-18-14-8-16-19(18)27-20(24)21(16,9-14)11-22;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*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/h5-8,15-18,21H,4,9-14H2,1-3H3;4-7,12,14,16,18-19H,3,8-10H2,1-2H3;2*1-15H;2*4-8H,3H2,1-2H3,(H,20,21,22);4-8,11H,3H2,1-2H3/q;;2*+1;;;/p-2
InChIKeyMZDBGTCCHTUYAI-UHFFFAOYSA-L
MW2261.63 g/mol
LogP27.75
Rot. Bonds36

About 4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(4-butan-2-ylphenoxy)acetate;bis(triphenylsulfanium)

4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(4-butan-2-ylphenoxy)acetate;bis(triphenylsulfanium) (PubChem CID 159713446) has the molecular formula C115H125F12NO20S6 and a molecular weight of 2261.63 g/mol. Its IUPAC name is 4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(4-butan-2-ylphenoxy)acetate;bis(triphenylsulfanium).

Molecular Properties

Compound Name4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(4-butan-2-ylphenoxy)acetate;bis(triphenylsulfanium)
PubChem CID159713446
Molecular FormulaC115H125F12NO20S6
Molecular Weight2261.63 g/mol
Exact Mass2259.69
IUPAC Name4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(4-butan-2-ylphenoxy)acetate;bis(triphenylsulfanium)
SMILESCCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(OC)C23CC4CC(CC(C4)C2)C3)cc1.CCC(C)c1ccc(OCC(=O)OC2C3CC4C2OC(=O)C4(C#N)C3)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])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.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H32O2.C21H23NO5.2C18H15S.2C13H14F6O6S2.C10H14O/c1-4-15(2)19-5-7-20(8-6-19)24-21(23-3)22-12-16-9-17(13-22)11-18(10-16)14-22;1-3-12(2)13-4-6-15(7-5-13)25-10-17(23)26-18-14-8-16-19(18)27-20(24)21(16,9-14)11-22;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*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/h5-8,15-18,21H,4,9-14H2,1-3H3;4-7,12,14,16,18-19H,3,8-10H2,1-2H3;2*1-15H;2*4-8H,3H2,1-2H3,(H,20,21,22);4-8,11H,3H2,1-2H3/q;;2*+1;;;/p-2
InChIKeyMZDBGTCCHTUYAI-UHFFFAOYSA-L
XLogP27.75
TPSA325.45 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds36
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002261.63
LogP ≤ 527.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(4-butan-2-ylphenoxy)acetate;bis(triphenylsulfanium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(4-butan-2-ylphenoxy)acetate;bis(triphenylsulfanium)?
The IUPAC name of 4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(4-butan-2-ylphenoxy)acetate;bis(triphenylsulfanium) (CID 159713446) is 4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(4-butan-2-ylphenoxy)acetate;bis(triphenylsulfanium).
What is the SMILES notation for 4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(4-butan-2-ylphenoxy)acetate;bis(triphenylsulfanium)?
The canonical SMILES for 4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(4-butan-2-ylphenoxy)acetate;bis(triphenylsulfanium) is CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(OC)C23CC4CC(CC(C4)C2)C3)cc1.CCC(C)c1ccc(OCC(=O)OC2C3CC4C2OC(=O)C4(C#N)C3)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])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.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(4-butan-2-ylphenoxy)acetate;bis(triphenylsulfanium)?
The InChIKey is MZDBGTCCHTUYAI-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H32O2.C21H23NO5.2C18H15S.2C13H14F6O6S2.C10H14O/c1-4-15(2)19-5-7-20(8-6-19)24-21(23-3)22-12-16-9-17(13-22)11-18(10-16)14-22;1-3-12(2)13-4-6-15(7-5-13)25-10-17(23)26-18-14-8-16-19(18)27-20(24)21(16,9-14)11-22;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*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/h5-8,15-18,21H,4,9-14H2,1-3H3;4-7,12,14,16,18-19H,3,8-10H2,1-2H3;2*1-15H;2*4-8H,3H2,1-2H3,(H,20,21,22);4-8,11H,3H2,1-2H3/q;;2*+1;;;/p-2.
What are the key properties of 4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(4-butan-2-ylphenoxy)acetate;bis(triphenylsulfanium)?
4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(4-butan-2-ylphenoxy)acetate;bis(triphenylsulfanium) has a molecular weight of 2261.63 g/mol, XLogP of 27.75, 36 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(4-butan-2-ylphenoxy)acetate;bis(triphenylsulfanium) is sourced from PubChem (CID 159713446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).