4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;2-butan-2-ylbenzoic 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

C87H120F3NO13S2 — CID 165093401

About 4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;2-butan-2-ylbenzoic 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

4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;2-butan-2-ylbenzoic 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 (PubChem CID 165093401) has the molecular formula C87H120F3NO13S2 and a molecular weight of 1509.04 g/mol. Its IUPAC name is 4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;2-butan-2-ylbenzoic 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.

Molecular Properties

• Compound Name: 4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;2-butan-2-ylbenzoic 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
• PubChem CID: 165093401
• Molecular Formula: C87H120F3NO13S2
• Molecular Weight: 1509.04 g/mol
• Exact Mass: 1507.82
• IUPAC Name: 4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;2-butan-2-ylbenzoic 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
• SMILES: 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)c1ccccc1C(=O)O.CCC(C)c1ccccc1O
• InChI: InChI=1S/C13H17F3O.C13H18O2.C11H14O2.C10H15NO2S.C10H14O3S.3C10H14O/c1-4-9(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;1-3-8(2)9-6-4-5-7-10(9)11(12)13;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/h5-9,17H,4H2,1-3H3;6-8H,5H2,1-4H3,(H,14,15);4-8H,3H2,1-2H3,(H,12,13);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
• InChIKey: XCBZNQHMDWAWBL-UHFFFAOYSA-N
• XLogP: 23.39
• TPSA: 270.05 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1509.04
LogP ≤ 5	23.39
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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;2-butan-2-ylbenzoic 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?

The IUPAC name of 4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;2-butan-2-ylbenzoic 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 (CID 165093401) is 4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;2-butan-2-ylbenzoic 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.

What is the SMILES notation for 4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;2-butan-2-ylbenzoic 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?

The canonical SMILES for 4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;2-butan-2-ylbenzoic 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 is 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)c1ccccc1C(=O)O.CCC(C)c1ccccc1O.

What is the InChIKey of 4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;2-butan-2-ylbenzoic 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?

The InChIKey is XCBZNQHMDWAWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O.C13H18O2.C11H14O2.C10H15NO2S.C10H14O3S.3C10H14O/c1-4-9(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;1-3-8(2)9-6-4-5-7-10(9)11(12)13;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/h5-9,17H,4H2,1-3H3;6-8H,5H2,1-4H3,(H,14,15);4-8H,3H2,1-2H3,(H,12,13);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.

What are the key properties of 4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;2-butan-2-ylbenzoic 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?

4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;2-butan-2-ylbenzoic 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 has a molecular weight of 1509.04 g/mol, XLogP of 23.39, 21 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;2-butan-2-ylbenzoic 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 is sourced from PubChem (CID 165093401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).