2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

C15H25F5O5S — CID 89476523

IUPAC2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESCC(C)(C)CC(C)(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C(C)(C)C
InChIInChI=1S/C15H25F5O5S/c1-11(2,3)8-13(7,12(4,5)6)10(21)25-9(14(16,17)18)15(19,20)26(22,23)24/h9H,8H2,1-7H3,(H,22,23,24)
InChIKeyLUDIYJKNNLFANI-UHFFFAOYSA-N
MW412.42 g/mol
LogP4.43
Rot. Bonds5

About 2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (PubChem CID 89476523) has the molecular formula C15H25F5O5S and a molecular weight of 412.42 g/mol. Its IUPAC name is 2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
PubChem CID89476523
Molecular FormulaC15H25F5O5S
Molecular Weight412.42 g/mol
Exact Mass412.13
IUPAC Name2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESCC(C)(C)CC(C)(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C(C)(C)C
InChIInChI=1S/C15H25F5O5S/c1-11(2,3)8-13(7,12(4,5)6)10(21)25-9(14(16,17)18)15(19,20)26(22,23)24/h9H,8H2,1-7H3,(H,22,23,24)
InChIKeyLUDIYJKNNLFANI-UHFFFAOYSA-N
XLogP4.43
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The IUPAC name of 2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (CID 89476523) is 2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The canonical SMILES for 2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is CC(C)(C)CC(C)(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C(C)(C)C.
What is the InChIKey of 2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The InChIKey is LUDIYJKNNLFANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F5O5S/c1-11(2,3)8-13(7,12(4,5)6)10(21)25-9(14(16,17)18)15(19,20)26(22,23)24/h9H,8H2,1-7H3,(H,22,23,24).
What are the key properties of 2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid has a molecular weight of 412.42 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is sourced from PubChem (CID 89476523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).