4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;N-cyclohexylsulfonyl-2,2-dimethylbutanamide;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;4,5-dimethylcyclopentane-1,3-dione;methane;1,1,1-trifluoro-2,4-dimethylhexan-2-ol;(4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2,2-dimethylbutanoate

C151H287F15N2O21S3 — CID 158532912

About 4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;N-cyclohexylsulfonyl-2,2-dimethylbutanamide;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;4,5-dimethylcyclopentane-1,3-dione;methane;1,1,1-trifluoro-2,4-dimethylhexan-2-ol;(4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2,2-dimethylbutanoate

4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;N-cyclohexylsulfonyl-2,2-dimethylbutanamide;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;4,5-dimethylcyclopentane-1,3-dione;methane;1,1,1-trifluoro-2,4-dimethylhexan-2-ol;(4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2,2-dimethylbutanoate (PubChem CID 158532912) has the molecular formula C151H287F15N2O21S3 and a molecular weight of 2848.12 g/mol. Its IUPAC name is 4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;N-cyclohexylsulfonyl-2,2-dimethylbutanamide;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;4,5-dimethylcyclopentane-1,3-dione;methane;1,1,1-trifluoro-2,4-dimethylhexan-2-ol;(4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;N-cyclohexylsulfonyl-2,2-dimethylbutanamide;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;4,5-dimethylcyclopentane-1,3-dione;methane;1,1,1-trifluoro-2,4-dimethylhexan-2-ol;(4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2,2-dimethylbutanoate
• PubChem CID: 158532912
• Molecular Formula: C151H287F15N2O21S3
• Molecular Weight: 2848.12 g/mol
• Exact Mass: 2846.04
• IUPAC Name: 4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;N-cyclohexylsulfonyl-2,2-dimethylbutanamide;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;4,5-dimethylcyclopentane-1,3-dione;methane;1,1,1-trifluoro-2,4-dimethylhexan-2-ol;(4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2,2-dimethylbutanoate
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC1C(=O)CC(=O)C1C.CC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C.CCC(C)(C)C(=O)NS(=O)(=O)C1CCCCC1.CCC(C)(C)C(=O)OCCC(C)(O)C(F)(F)F.CCC(C)CC(C)(O)C(F)(F)F.CCC(C)c1cc(C)c(C(=O)O)c(C)c1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(S(=O)(=O)O)cc1.CCC(C)c1ccc(S(N)(=O)=O)cc1.CCC(C)c1cccc(O)c1.CCC(C)c1ccccc1O
• InChI: InChI=1S/C13H18F6O.C13H17F3O.C13H18O2.C12H23NO3S.C11H19F3O3.C10H15NO2S.C10H14O3S.3C10H14O.C8H15F3O.C7H10O2.24CH4/c1-6-7(2)10-4-8(6)3-9(10)5-11(20,12(14,15)16)13(17,18)19;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-5-8(2)11-6-9(3)12(13(14)15)10(4)7-11;1-4-12(2,3)11(14)13-17(15,16)10-8-6-5-7-9-10;1-5-9(2,3)8(15)17-7-6-10(4,16)11(12,13)14;2*1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;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;1-4-6(2)5-7(3,12)8(9,10)11;1-4-5(2)7(9)3-6(4)8;;;;;;;;;;;;;;;;;;;;;;;;/h6-10,20H,3-5H2,1-2H3;5-9,17H,4H2,1-3H3;6-8H,5H2,1-4H3,(H,14,15);10H,4-9H2,1-3H3,(H,13,14);16H,5-7H2,1-4H3;4-8H,3H2,1-2H3,(H2,11,12,13);4-8H,3H2,1-2H3,(H,11,12,13);3*4-8,11H,3H2,1-2H3;6,12H,4-5H2,1-3H3;4-5H,3H2,1-2H3;24*1H4
• InChIKey: HNPADGCEXYPZFL-UHFFFAOYSA-N
• XLogP: 48.33
• TPSA: 417.12 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 32
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2848.12
LogP ≤ 5	48.33
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;N-cyclohexylsulfonyl-2,2-dimethylbutanamide;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;4,5-dimethylcyclopentane-1,3-dione;methane;1,1,1-trifluoro-2,4-dimethylhexan-2-ol;(4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2,2-dimethylbutanoate?

The IUPAC name of 4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;N-cyclohexylsulfonyl-2,2-dimethylbutanamide;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;4,5-dimethylcyclopentane-1,3-dione;methane;1,1,1-trifluoro-2,4-dimethylhexan-2-ol;(4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2,2-dimethylbutanoate (CID 158532912) is 4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;N-cyclohexylsulfonyl-2,2-dimethylbutanamide;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;4,5-dimethylcyclopentane-1,3-dione;methane;1,1,1-trifluoro-2,4-dimethylhexan-2-ol;(4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2,2-dimethylbutanoate.

What is the SMILES notation for 4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;N-cyclohexylsulfonyl-2,2-dimethylbutanamide;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;4,5-dimethylcyclopentane-1,3-dione;methane;1,1,1-trifluoro-2,4-dimethylhexan-2-ol;(4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2,2-dimethylbutanoate?

The canonical SMILES for 4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;N-cyclohexylsulfonyl-2,2-dimethylbutanamide;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;4,5-dimethylcyclopentane-1,3-dione;methane;1,1,1-trifluoro-2,4-dimethylhexan-2-ol;(4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2,2-dimethylbutanoate is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC1C(=O)CC(=O)C1C.CC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C.CCC(C)(C)C(=O)NS(=O)(=O)C1CCCCC1.CCC(C)(C)C(=O)OCCC(C)(O)C(F)(F)F.CCC(C)CC(C)(O)C(F)(F)F.CCC(C)c1cc(C)c(C(=O)O)c(C)c1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(S(=O)(=O)O)cc1.CCC(C)c1ccc(S(N)(=O)=O)cc1.CCC(C)c1cccc(O)c1.CCC(C)c1ccccc1O.

What is the InChIKey of 4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;N-cyclohexylsulfonyl-2,2-dimethylbutanamide;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;4,5-dimethylcyclopentane-1,3-dione;methane;1,1,1-trifluoro-2,4-dimethylhexan-2-ol;(4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2,2-dimethylbutanoate?

The InChIKey is HNPADGCEXYPZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F6O.C13H17F3O.C13H18O2.C12H23NO3S.C11H19F3O3.C10H15NO2S.C10H14O3S.3C10H14O.C8H15F3O.C7H10O2.24CH4/c1-6-7(2)10-4-8(6)3-9(10)5-11(20,12(14,15)16)13(17,18)19;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-5-8(2)11-6-9(3)12(13(14)15)10(4)7-11;1-4-12(2,3)11(14)13-17(15,16)10-8-6-5-7-9-10;1-5-9(2,3)8(15)17-7-6-10(4,16)11(12,13)14;2*1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;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;1-4-6(2)5-7(3,12)8(9,10)11;1-4-5(2)7(9)3-6(4)8;;;;;;;;;;;;;;;;;;;;;;;;/h6-10,20H,3-5H2,1-2H3;5-9,17H,4H2,1-3H3;6-8H,5H2,1-4H3,(H,14,15);10H,4-9H2,1-3H3,(H,13,14);16H,5-7H2,1-4H3;4-8H,3H2,1-2H3,(H2,11,12,13);4-8H,3H2,1-2H3,(H,11,12,13);3*4-8,11H,3H2,1-2H3;6,12H,4-5H2,1-3H3;4-5H,3H2,1-2H3;24*1H4.

What are the key properties of 4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;N-cyclohexylsulfonyl-2,2-dimethylbutanamide;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;4,5-dimethylcyclopentane-1,3-dione;methane;1,1,1-trifluoro-2,4-dimethylhexan-2-ol;(4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2,2-dimethylbutanoate?

4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;N-cyclohexylsulfonyl-2,2-dimethylbutanamide;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;4,5-dimethylcyclopentane-1,3-dione;methane;1,1,1-trifluoro-2,4-dimethylhexan-2-ol;(4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2,2-dimethylbutanoate has a molecular weight of 2848.12 g/mol, XLogP of 48.33, 32 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;N-cyclohexylsulfonyl-2,2-dimethylbutanamide;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;4,5-dimethylcyclopentane-1,3-dione;methane;1,1,1-trifluoro-2,4-dimethylhexan-2-ol;(4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 158532912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).