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

C16H29F3O5S — CID 126704584

IUPAC4-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,2-trifluorobutane-1-sulfonic acid
SMILESCC(C)(C)CC(C)(C(=O)OCCC(F)C(F)(F)S(=O)(=O)O)C(C)(C)C
InChIInChI=1S/C16H29F3O5S/c1-13(2,3)10-15(7,14(4,5)6)12(20)24-9-8-11(17)16(18,19)25(21,22)23/h11H,8-10H2,1-7H3,(H,21,22,23)
InChIKeyWSLSEOLTEBOWBH-UHFFFAOYSA-N
MW390.46 g/mol
LogP4.23
Rot. Bonds7

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

4-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,2-trifluorobutane-1-sulfonic acid (PubChem CID 126704584) has the molecular formula C16H29F3O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is 4-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,2-trifluorobutane-1-sulfonic acid.

Molecular Properties

Compound Name4-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,2-trifluorobutane-1-sulfonic acid
PubChem CID126704584
Molecular FormulaC16H29F3O5S
Molecular Weight390.46 g/mol
Exact Mass390.17
IUPAC Name4-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,2-trifluorobutane-1-sulfonic acid
SMILESCC(C)(C)CC(C)(C(=O)OCCC(F)C(F)(F)S(=O)(=O)O)C(C)(C)C
InChIInChI=1S/C16H29F3O5S/c1-13(2,3)10-15(7,14(4,5)6)12(20)24-9-8-11(17)16(18,19)25(21,22)23/h11H,8-10H2,1-7H3,(H,21,22,23)
InChIKeyWSLSEOLTEBOWBH-UHFFFAOYSA-N
XLogP4.23
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,2-trifluorobutane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,2-trifluorobutane-1-sulfonic acid?
The IUPAC name of 4-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,2-trifluorobutane-1-sulfonic acid (CID 126704584) is 4-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,2-trifluorobutane-1-sulfonic acid.
What is the SMILES notation for 4-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,2-trifluorobutane-1-sulfonic acid?
The canonical SMILES for 4-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,2-trifluorobutane-1-sulfonic acid is CC(C)(C)CC(C)(C(=O)OCCC(F)C(F)(F)S(=O)(=O)O)C(C)(C)C.
What is the InChIKey of 4-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,2-trifluorobutane-1-sulfonic acid?
The InChIKey is WSLSEOLTEBOWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3O5S/c1-13(2,3)10-15(7,14(4,5)6)12(20)24-9-8-11(17)16(18,19)25(21,22)23/h11H,8-10H2,1-7H3,(H,21,22,23).
What are the key properties of 4-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,2-trifluorobutane-1-sulfonic acid?
4-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,2-trifluorobutane-1-sulfonic acid has a molecular weight of 390.46 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,2-trifluorobutane-1-sulfonic acid is sourced from PubChem (CID 126704584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).