4-butan-2-ylbenzenesulfonic acid;4-butan-2-yl-N-(trifluoromethylsulfonyl)benzenesulfonamide;[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate

C39H53F12NO11S3 — CID 161279188

About 4-butan-2-ylbenzenesulfonic acid;4-butan-2-yl-N-(trifluoromethylsulfonyl)benzenesulfonamide;[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate

4-butan-2-ylbenzenesulfonic acid;4-butan-2-yl-N-(trifluoromethylsulfonyl)benzenesulfonamide;[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate (PubChem CID 161279188) has the molecular formula C39H53F12NO11S3 and a molecular weight of 1036.03 g/mol. Its IUPAC name is 4-butan-2-ylbenzenesulfonic acid;4-butan-2-yl-N-(trifluoromethylsulfonyl)benzenesulfonamide;[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 4-butan-2-ylbenzenesulfonic acid;4-butan-2-yl-N-(trifluoromethylsulfonyl)benzenesulfonamide;[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate
• PubChem CID: 161279188
• Molecular Formula: C39H53F12NO11S3
• Molecular Weight: 1036.03 g/mol
• Exact Mass: 1035.26
• IUPAC Name: 4-butan-2-ylbenzenesulfonic acid;4-butan-2-yl-N-(trifluoromethylsulfonyl)benzenesulfonamide;[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1.CCC(C)c1ccc(S(=O)(=O)NS(=O)(=O)C(F)(F)F)cc1.CCC(C)c1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/C18H25F9O4.C11H14F3NO4S2.C10H14O3S/c1-5-13(2,3)12(28)31-11-7-9(14(4,29)16(19,20)21)6-10(8-11)15(30,17(22,23)24)18(25,26)27;1-3-8(2)9-4-6-10(7-5-9)20(16,17)15-21(18,19)11(12,13)14;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13/h9-11,29-30H,5-8H2,1-4H3;4-8,15H,3H2,1-2H3;4-8H,3H2,1-2H3,(H,11,12,13)
• InChIKey: VEVSCVRASHUOSX-UHFFFAOYSA-N
• XLogP: 9.69
• TPSA: 201.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1036.03
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	4
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-ylbenzenesulfonic acid;4-butan-2-yl-N-(trifluoromethylsulfonyl)benzenesulfonamide;[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate?

The IUPAC name of 4-butan-2-ylbenzenesulfonic acid;4-butan-2-yl-N-(trifluoromethylsulfonyl)benzenesulfonamide;[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate (CID 161279188) is 4-butan-2-ylbenzenesulfonic acid;4-butan-2-yl-N-(trifluoromethylsulfonyl)benzenesulfonamide;[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate.

What is the SMILES notation for 4-butan-2-ylbenzenesulfonic acid;4-butan-2-yl-N-(trifluoromethylsulfonyl)benzenesulfonamide;[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate?

The canonical SMILES for 4-butan-2-ylbenzenesulfonic acid;4-butan-2-yl-N-(trifluoromethylsulfonyl)benzenesulfonamide;[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1.CCC(C)c1ccc(S(=O)(=O)NS(=O)(=O)C(F)(F)F)cc1.CCC(C)c1ccc(S(=O)(=O)O)cc1.

What is the InChIKey of 4-butan-2-ylbenzenesulfonic acid;4-butan-2-yl-N-(trifluoromethylsulfonyl)benzenesulfonamide;[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate?

The InChIKey is VEVSCVRASHUOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F9O4.C11H14F3NO4S2.C10H14O3S/c1-5-13(2,3)12(28)31-11-7-9(14(4,29)16(19,20)21)6-10(8-11)15(30,17(22,23)24)18(25,26)27;1-3-8(2)9-4-6-10(7-5-9)20(16,17)15-21(18,19)11(12,13)14;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13/h9-11,29-30H,5-8H2,1-4H3;4-8,15H,3H2,1-2H3;4-8H,3H2,1-2H3,(H,11,12,13).

What are the key properties of 4-butan-2-ylbenzenesulfonic acid;4-butan-2-yl-N-(trifluoromethylsulfonyl)benzenesulfonamide;[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate?

4-butan-2-ylbenzenesulfonic acid;4-butan-2-yl-N-(trifluoromethylsulfonyl)benzenesulfonamide;[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate has a molecular weight of 1036.03 g/mol, XLogP of 9.69, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butan-2-ylbenzenesulfonic acid;4-butan-2-yl-N-(trifluoromethylsulfonyl)benzenesulfonamide;[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 161279188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).