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

C14H23F5O5S — CID 90145913

IUPAC2-(2-tert-butyl-2,4-dimethylpentanoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESCC(C)CC(C)(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C(C)(C)C
InChIInChI=1S/C14H23F5O5S/c1-8(2)7-12(6,11(3,4)5)10(20)24-9(13(15,16)17)14(18,19)25(21,22)23/h8-9H,7H2,1-6H3,(H,21,22,23)
InChIKeyZAWBTEPEGMGFEF-UHFFFAOYSA-N
MW398.39 g/mol
LogP4.04
Rot. Bonds6

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

2-(2-tert-butyl-2,4-dimethylpentanoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (PubChem CID 90145913) has the molecular formula C14H23F5O5S and a molecular weight of 398.39 g/mol. Its IUPAC name is 2-(2-tert-butyl-2,4-dimethylpentanoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(2-tert-butyl-2,4-dimethylpentanoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
PubChem CID90145913
Molecular FormulaC14H23F5O5S
Molecular Weight398.39 g/mol
Exact Mass398.12
IUPAC Name2-(2-tert-butyl-2,4-dimethylpentanoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESCC(C)CC(C)(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C(C)(C)C
InChIInChI=1S/C14H23F5O5S/c1-8(2)7-12(6,11(3,4)5)10(20)24-9(13(15,16)17)14(18,19)25(21,22)23/h8-9H,7H2,1-6H3,(H,21,22,23)
InChIKeyZAWBTEPEGMGFEF-UHFFFAOYSA-N
XLogP4.04
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 54.04
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-dimethylpentanoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The IUPAC name of 2-(2-tert-butyl-2,4-dimethylpentanoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (CID 90145913) is 2-(2-tert-butyl-2,4-dimethylpentanoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-(2-tert-butyl-2,4-dimethylpentanoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The canonical SMILES for 2-(2-tert-butyl-2,4-dimethylpentanoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is CC(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-dimethylpentanoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The InChIKey is ZAWBTEPEGMGFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F5O5S/c1-8(2)7-12(6,11(3,4)5)10(20)24-9(13(15,16)17)14(18,19)25(21,22)23/h8-9H,7H2,1-6H3,(H,21,22,23).
What are the key properties of 2-(2-tert-butyl-2,4-dimethylpentanoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
2-(2-tert-butyl-2,4-dimethylpentanoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid has a molecular weight of 398.39 g/mol, XLogP of 4.04, 6 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-dimethylpentanoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is sourced from PubChem (CID 90145913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).