2-[4-[(3-ethyloxetan-3-yl)methoxy]-4-oxobutanoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid

C13H19F3O8S — CID 129061660

IUPAC2-[4-[(3-ethyloxetan-3-yl)methoxy]-4-oxobutanoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
SMILESCCC1(COC(=O)CCC(=O)OC(CS(=O)(=O)O)C(F)(F)F)COC1
InChIInChI=1S/C13H19F3O8S/c1-2-12(6-22-7-12)8-23-10(17)3-4-11(18)24-9(13(14,15)16)5-25(19,20)21/h9H,2-8H2,1H3,(H,19,20,21)
InChIKeyFAHLTNZABLBYAB-UHFFFAOYSA-N
MW392.35 g/mol
LogP1.10
Rot. Bonds9

About 2-[4-[(3-ethyloxetan-3-yl)methoxy]-4-oxobutanoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid

2-[4-[(3-ethyloxetan-3-yl)methoxy]-4-oxobutanoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid (PubChem CID 129061660) has the molecular formula C13H19F3O8S and a molecular weight of 392.35 g/mol. Its IUPAC name is 2-[4-[(3-ethyloxetan-3-yl)methoxy]-4-oxobutanoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[4-[(3-ethyloxetan-3-yl)methoxy]-4-oxobutanoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
PubChem CID129061660
Molecular FormulaC13H19F3O8S
Molecular Weight392.35 g/mol
Exact Mass392.08
IUPAC Name2-[4-[(3-ethyloxetan-3-yl)methoxy]-4-oxobutanoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
SMILESCCC1(COC(=O)CCC(=O)OC(CS(=O)(=O)O)C(F)(F)F)COC1
InChIInChI=1S/C13H19F3O8S/c1-2-12(6-22-7-12)8-23-10(17)3-4-11(18)24-9(13(14,15)16)5-25(19,20)21/h9H,2-8H2,1H3,(H,19,20,21)
InChIKeyFAHLTNZABLBYAB-UHFFFAOYSA-N
XLogP1.10
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.35
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[4-[(3-ethyloxetan-3-yl)methoxy]-4-oxobutanoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The IUPAC name of 2-[4-[(3-ethyloxetan-3-yl)methoxy]-4-oxobutanoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid (CID 129061660) is 2-[4-[(3-ethyloxetan-3-yl)methoxy]-4-oxobutanoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-[4-[(3-ethyloxetan-3-yl)methoxy]-4-oxobutanoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The canonical SMILES for 2-[4-[(3-ethyloxetan-3-yl)methoxy]-4-oxobutanoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid is CCC1(COC(=O)CCC(=O)OC(CS(=O)(=O)O)C(F)(F)F)COC1.
What is the InChIKey of 2-[4-[(3-ethyloxetan-3-yl)methoxy]-4-oxobutanoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The InChIKey is FAHLTNZABLBYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3O8S/c1-2-12(6-22-7-12)8-23-10(17)3-4-11(18)24-9(13(14,15)16)5-25(19,20)21/h9H,2-8H2,1H3,(H,19,20,21).
What are the key properties of 2-[4-[(3-ethyloxetan-3-yl)methoxy]-4-oxobutanoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid?
2-[4-[(3-ethyloxetan-3-yl)methoxy]-4-oxobutanoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid has a molecular weight of 392.35 g/mol, XLogP of 1.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-ethyloxetan-3-yl)methoxy]-4-oxobutanoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid is sourced from PubChem (CID 129061660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).