2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2,2-dimethylbutanoyloxymethylsulfamic acid;2-(methylsulfamoyl)ethyl 2,2-dimethylbutanoate;2-sulfamoylethyl 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate;(trifluoromethylsulfonylamino)methyl 2,2-dimethylbutanoate

C95H159F9N4O26S4 — CID 161280332

About 2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2,2-dimethylbutanoyloxymethylsulfamic acid;2-(methylsulfamoyl)ethyl 2,2-dimethylbutanoate;2-sulfamoylethyl 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate;(trifluoromethylsulfonylamino)methyl 2,2-dimethylbutanoate

2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2,2-dimethylbutanoyloxymethylsulfamic acid;2-(methylsulfamoyl)ethyl 2,2-dimethylbutanoate;2-sulfamoylethyl 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate;(trifluoromethylsulfonylamino)methyl 2,2-dimethylbutanoate (PubChem CID 161280332) has the molecular formula C95H159F9N4O26S4 and a molecular weight of 2072.57 g/mol. Its IUPAC name is 2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2,2-dimethylbutanoyloxymethylsulfamic acid;2-(methylsulfamoyl)ethyl 2,2-dimethylbutanoate;2-sulfamoylethyl 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate;(trifluoromethylsulfonylamino)methyl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2,2-dimethylbutanoyloxymethylsulfamic acid;2-(methylsulfamoyl)ethyl 2,2-dimethylbutanoate;2-sulfamoylethyl 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate;(trifluoromethylsulfonylamino)methyl 2,2-dimethylbutanoate
• PubChem CID: 161280332
• Molecular Formula: C95H159F9N4O26S4
• Molecular Weight: 2072.57 g/mol
• Exact Mass: 2071.00
• IUPAC Name: 2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2,2-dimethylbutanoyloxymethylsulfamic acid;2-(methylsulfamoyl)ethyl 2,2-dimethylbutanoate;2-sulfamoylethyl 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate;(trifluoromethylsulfonylamino)methyl 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC1CC2CC1CC2CC(C)(O)C(F)(F)F.CCC(C)(C)C(=O)OCCS(=O)(=O)NC.CCC(C)(C)C(=O)OCCS(N)(=O)=O.CCC(C)(C)C(=O)OCNS(=O)(=O)C(F)(F)F.CCC(C)(C)C(=O)OCNS(=O)(=O)O.CCC(C)C(=O)OC1CC2CC1CC2CC(C)(O)C(F)(F)F.CCC(C)c1ccc(O)cc1.CCC(C)c1cccc(O)c1.CCC(C)c1ccccc1O
• InChI: InChI=1S/C17H27F3O3.C16H25F3O3.3C10H14O.C9H19NO4S.C8H14F3NO4S.C8H17NO4S.C7H15NO5S/c1-5-15(2,3)14(21)23-13-8-10-6-11(13)7-12(10)9-16(4,22)17(18,19)20;1-4-9(2)14(20)22-13-7-10-5-11(13)6-12(10)8-15(3,21)16(17,18)19;1-3-8(2)9-4-6-10(11)7-5-9;1-3-8(2)9-5-4-6-10(11)7-9;1-3-8(2)9-6-4-5-7-10(9)11;1-5-9(2,3)8(11)14-6-7-15(12,13)10-4;1-4-7(2,3)6(13)16-5-12-17(14,15)8(9,10)11;1-4-8(2,3)7(10)13-5-6-14(9,11)12;1-4-7(2,3)6(9)13-5-8-14(10,11)12/h10-13,22H,5-9H2,1-4H3;9-13,21H,4-8H2,1-3H3;3*4-8,11H,3H2,1-2H3;10H,5-7H2,1-4H3;12H,4-5H2,1-3H3;4-6H2,1-3H3,(H2,9,11,12);8H,4-5H2,1-3H3,(H,10,11,12)
• InChIKey: VEZKOBXEAHWXCU-UHFFFAOYSA-N
• XLogP: 18.94
• TPSA: 477.85 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 37
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2072.57
LogP ≤ 5	18.94
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2,2-dimethylbutanoyloxymethylsulfamic acid;2-(methylsulfamoyl)ethyl 2,2-dimethylbutanoate;2-sulfamoylethyl 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate;(trifluoromethylsulfonylamino)methyl 2,2-dimethylbutanoate?

The IUPAC name of 2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2,2-dimethylbutanoyloxymethylsulfamic acid;2-(methylsulfamoyl)ethyl 2,2-dimethylbutanoate;2-sulfamoylethyl 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate;(trifluoromethylsulfonylamino)methyl 2,2-dimethylbutanoate (CID 161280332) is 2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2,2-dimethylbutanoyloxymethylsulfamic acid;2-(methylsulfamoyl)ethyl 2,2-dimethylbutanoate;2-sulfamoylethyl 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate;(trifluoromethylsulfonylamino)methyl 2,2-dimethylbutanoate.

What is the SMILES notation for 2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2,2-dimethylbutanoyloxymethylsulfamic acid;2-(methylsulfamoyl)ethyl 2,2-dimethylbutanoate;2-sulfamoylethyl 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate;(trifluoromethylsulfonylamino)methyl 2,2-dimethylbutanoate?

The canonical SMILES for 2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2,2-dimethylbutanoyloxymethylsulfamic acid;2-(methylsulfamoyl)ethyl 2,2-dimethylbutanoate;2-sulfamoylethyl 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate;(trifluoromethylsulfonylamino)methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CC2CC1CC2CC(C)(O)C(F)(F)F.CCC(C)(C)C(=O)OCCS(=O)(=O)NC.CCC(C)(C)C(=O)OCCS(N)(=O)=O.CCC(C)(C)C(=O)OCNS(=O)(=O)C(F)(F)F.CCC(C)(C)C(=O)OCNS(=O)(=O)O.CCC(C)C(=O)OC1CC2CC1CC2CC(C)(O)C(F)(F)F.CCC(C)c1ccc(O)cc1.CCC(C)c1cccc(O)c1.CCC(C)c1ccccc1O.

What is the InChIKey of 2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2,2-dimethylbutanoyloxymethylsulfamic acid;2-(methylsulfamoyl)ethyl 2,2-dimethylbutanoate;2-sulfamoylethyl 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate;(trifluoromethylsulfonylamino)methyl 2,2-dimethylbutanoate?

The InChIKey is VEZKOBXEAHWXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F3O3.C16H25F3O3.3C10H14O.C9H19NO4S.C8H14F3NO4S.C8H17NO4S.C7H15NO5S/c1-5-15(2,3)14(21)23-13-8-10-6-11(13)7-12(10)9-16(4,22)17(18,19)20;1-4-9(2)14(20)22-13-7-10-5-11(13)6-12(10)8-15(3,21)16(17,18)19;1-3-8(2)9-4-6-10(11)7-5-9;1-3-8(2)9-5-4-6-10(11)7-9;1-3-8(2)9-6-4-5-7-10(9)11;1-5-9(2,3)8(11)14-6-7-15(12,13)10-4;1-4-7(2,3)6(13)16-5-12-17(14,15)8(9,10)11;1-4-8(2,3)7(10)13-5-6-14(9,11)12;1-4-7(2,3)6(9)13-5-8-14(10,11)12/h10-13,22H,5-9H2,1-4H3;9-13,21H,4-8H2,1-3H3;3*4-8,11H,3H2,1-2H3;10H,5-7H2,1-4H3;12H,4-5H2,1-3H3;4-6H2,1-3H3,(H2,9,11,12);8H,4-5H2,1-3H3,(H,10,11,12).

What are the key properties of 2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2,2-dimethylbutanoyloxymethylsulfamic acid;2-(methylsulfamoyl)ethyl 2,2-dimethylbutanoate;2-sulfamoylethyl 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate;(trifluoromethylsulfonylamino)methyl 2,2-dimethylbutanoate?

2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2,2-dimethylbutanoyloxymethylsulfamic acid;2-(methylsulfamoyl)ethyl 2,2-dimethylbutanoate;2-sulfamoylethyl 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate;(trifluoromethylsulfonylamino)methyl 2,2-dimethylbutanoate has a molecular weight of 2072.57 g/mol, XLogP of 18.94, 37 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2,2-dimethylbutanoyloxymethylsulfamic acid;2-(methylsulfamoyl)ethyl 2,2-dimethylbutanoate;2-sulfamoylethyl 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate;(trifluoromethylsulfonylamino)methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 161280332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).