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

C16H28F4O5S — CID 129126426

IUPAC4-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
SMILESCC(C)(C)CC(C)(C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)O)C(C)(C)C
InChIInChI=1S/C16H28F4O5S/c1-12(2,3)10-14(7,13(4,5)6)11(21)25-9-8-15(17,18)16(19,20)26(22,23)24/h8-10H2,1-7H3,(H,22,23,24)
InChIKeyNZVHLGVJMGHTCV-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.52
Rot. Bonds7

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

4-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid (PubChem CID 129126426) has the molecular formula C16H28F4O5S and a molecular weight of 408.45 g/mol. Its IUPAC name is 4-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid.

Molecular Properties

Compound Name4-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
PubChem CID129126426
Molecular FormulaC16H28F4O5S
Molecular Weight408.45 g/mol
Exact Mass408.16
IUPAC Name4-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
SMILESCC(C)(C)CC(C)(C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)O)C(C)(C)C
InChIInChI=1S/C16H28F4O5S/c1-12(2,3)10-14(7,13(4,5)6)11(21)25-9-8-15(17,18)16(19,20)26(22,23)24/h8-10H2,1-7H3,(H,22,23,24)
InChIKeyNZVHLGVJMGHTCV-UHFFFAOYSA-N
XLogP4.52
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid?
The IUPAC name of 4-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid (CID 129126426) is 4-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid.
What is the SMILES notation for 4-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid?
The canonical SMILES for 4-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid is CC(C)(C)CC(C)(C(=O)OCCC(F)(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-1,1,2,2-tetrafluorobutane-1-sulfonic acid?
The InChIKey is NZVHLGVJMGHTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F4O5S/c1-12(2,3)10-14(7,13(4,5)6)11(21)25-9-8-15(17,18)16(19,20)26(22,23)24/h8-10H2,1-7H3,(H,22,23,24).
What are the key properties of 4-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid?
4-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid has a molecular weight of 408.45 g/mol, XLogP of 4.52, 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-1,1,2,2-tetrafluorobutane-1-sulfonic acid is sourced from PubChem (CID 129126426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).