4-butan-2-ylbenzenesulfonic acid;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid

C30H43F3O10S2 — CID 160792365

About 4-butan-2-ylbenzenesulfonic acid;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid

4-butan-2-ylbenzenesulfonic acid;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid (PubChem CID 160792365) has the molecular formula C30H43F3O10S2 and a molecular weight of 684.79 g/mol. Its IUPAC name is 4-butan-2-ylbenzenesulfonic acid;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-butan-2-ylbenzenesulfonic acid;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
• PubChem CID: 160792365
• Molecular Formula: C30H43F3O10S2
• Molecular Weight: 684.79 g/mol
• Exact Mass: 684.22
• IUPAC Name: 4-butan-2-ylbenzenesulfonic acid;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
• SMILES: CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)(C3)C2.CCC(C)c1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/C20H29F3O7S.C10H14O3S/c1-4-17(2,3)15(24)30-19-8-12-5-13(9-19)7-18(6-12,11-19)16(25)29-14(20(21,22)23)10-31(26,27)28;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13/h12-14H,4-11H2,1-3H3,(H,26,27,28);4-8H,3H2,1-2H3,(H,11,12,13)
• InChIKey: SBZLATXOJMTUGA-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 161.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.79
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid?

The IUPAC name of 4-butan-2-ylbenzenesulfonic acid;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid (CID 160792365) is 4-butan-2-ylbenzenesulfonic acid;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid.

What is the SMILES notation for 4-butan-2-ylbenzenesulfonic acid;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid?

The canonical SMILES for 4-butan-2-ylbenzenesulfonic acid;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid is CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)(C3)C2.CCC(C)c1ccc(S(=O)(=O)O)cc1.

What is the InChIKey of 4-butan-2-ylbenzenesulfonic acid;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid?

The InChIKey is SBZLATXOJMTUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3O7S.C10H14O3S/c1-4-17(2,3)15(24)30-19-8-12-5-13(9-19)7-18(6-12,11-19)16(25)29-14(20(21,22)23)10-31(26,27)28;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13/h12-14H,4-11H2,1-3H3,(H,26,27,28);4-8H,3H2,1-2H3,(H,11,12,13).

What are the key properties of 4-butan-2-ylbenzenesulfonic acid;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid?

4-butan-2-ylbenzenesulfonic acid;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid has a molecular weight of 684.79 g/mol, XLogP of 6.11, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butan-2-ylbenzenesulfonic acid;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid is sourced from PubChem (CID 160792365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).