2-(2,2-dimethylbutanoyloxy)ethanesulfonic acid;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate

C20H34F6O8S — CID 159675018

About 2-(2,2-dimethylbutanoyloxy)ethanesulfonic acid;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate

2-(2,2-dimethylbutanoyloxy)ethanesulfonic acid;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate (PubChem CID 159675018) has the molecular formula C20H34F6O8S and a molecular weight of 548.54 g/mol. Its IUPAC name is 2-(2,2-dimethylbutanoyloxy)ethanesulfonic acid;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 2-(2,2-dimethylbutanoyloxy)ethanesulfonic acid;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate
• PubChem CID: 159675018
• Molecular Formula: C20H34F6O8S
• Molecular Weight: 548.54 g/mol
• Exact Mass: 548.19
• IUPAC Name: 2-(2,2-dimethylbutanoyloxy)ethanesulfonic acid;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC(C)CC(O)(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OCCS(=O)(=O)O
• InChI: InChI=1S/C12H18F6O3.C8H16O5S/c1-5-9(3,4)8(19)21-7(2)6-10(20,11(13,14)15)12(16,17)18;1-4-8(2,3)7(9)13-5-6-14(10,11)12/h7,20H,5-6H2,1-4H3;4-6H2,1-3H3,(H,10,11,12)
• InChIKey: MUMIUYCOIDNBIE-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 127.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.54
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutanoyloxy)ethanesulfonic acid;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate?

The IUPAC name of 2-(2,2-dimethylbutanoyloxy)ethanesulfonic acid;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate (CID 159675018) is 2-(2,2-dimethylbutanoyloxy)ethanesulfonic acid;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate.

What is the SMILES notation for 2-(2,2-dimethylbutanoyloxy)ethanesulfonic acid;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate?

The canonical SMILES for 2-(2,2-dimethylbutanoyloxy)ethanesulfonic acid;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)CC(O)(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OCCS(=O)(=O)O.

What is the InChIKey of 2-(2,2-dimethylbutanoyloxy)ethanesulfonic acid;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate?

The InChIKey is MUMIUYCOIDNBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F6O3.C8H16O5S/c1-5-9(3,4)8(19)21-7(2)6-10(20,11(13,14)15)12(16,17)18;1-4-8(2,3)7(9)13-5-6-14(10,11)12/h7,20H,5-6H2,1-4H3;4-6H2,1-3H3,(H,10,11,12).

What are the key properties of 2-(2,2-dimethylbutanoyloxy)ethanesulfonic acid;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate?

2-(2,2-dimethylbutanoyloxy)ethanesulfonic acid;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate has a molecular weight of 548.54 g/mol, XLogP of 4.45, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,2-dimethylbutanoyloxy)ethanesulfonic acid;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 159675018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).