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

C15H27F3O5S — CID 123791147

IUPAC3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,2-trifluoropropane-1-sulfonic acid
SMILESCC(C)(C)CC(C)(C(=O)OCC(F)C(F)(F)S(=O)(=O)O)C(C)(C)C
InChIInChI=1S/C15H27F3O5S/c1-12(2,3)9-14(7,13(4,5)6)11(19)23-8-10(16)15(17,18)24(20,21)22/h10H,8-9H2,1-7H3,(H,20,21,22)
InChIKeyGORVEFDRGFZXAM-UHFFFAOYSA-N
MW376.44 g/mol
LogP3.84
Rot. Bonds6

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

3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,2-trifluoropropane-1-sulfonic acid (PubChem CID 123791147) has the molecular formula C15H27F3O5S and a molecular weight of 376.44 g/mol. Its IUPAC name is 3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,2-trifluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,2-trifluoropropane-1-sulfonic acid
PubChem CID123791147
Molecular FormulaC15H27F3O5S
Molecular Weight376.44 g/mol
Exact Mass376.15
IUPAC Name3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,2-trifluoropropane-1-sulfonic acid
SMILESCC(C)(C)CC(C)(C(=O)OCC(F)C(F)(F)S(=O)(=O)O)C(C)(C)C
InChIInChI=1S/C15H27F3O5S/c1-12(2,3)9-14(7,13(4,5)6)11(19)23-8-10(16)15(17,18)24(20,21)22/h10H,8-9H2,1-7H3,(H,20,21,22)
InChIKeyGORVEFDRGFZXAM-UHFFFAOYSA-N
XLogP3.84
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.84
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 3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,2-trifluoropropane-1-sulfonic acid?
The IUPAC name of 3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,2-trifluoropropane-1-sulfonic acid (CID 123791147) is 3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,2-trifluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,2-trifluoropropane-1-sulfonic acid?
The canonical SMILES for 3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,2-trifluoropropane-1-sulfonic acid is CC(C)(C)CC(C)(C(=O)OCC(F)C(F)(F)S(=O)(=O)O)C(C)(C)C.
What is the InChIKey of 3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,2-trifluoropropane-1-sulfonic acid?
The InChIKey is GORVEFDRGFZXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3O5S/c1-12(2,3)9-14(7,13(4,5)6)11(19)23-8-10(16)15(17,18)24(20,21)22/h10H,8-9H2,1-7H3,(H,20,21,22).
What are the key properties of 3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,2-trifluoropropane-1-sulfonic acid?
3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,2-trifluoropropane-1-sulfonic acid has a molecular weight of 376.44 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,2-trifluoropropane-1-sulfonic acid is sourced from PubChem (CID 123791147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).