4-[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(oxolane-2-carbonyloxy)propan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate

C14H16F7O9S- — CID 176875368

IUPAC4-[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(oxolane-2-carbonyloxy)propan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate
SMILESCCOC(=O)C(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(OC(=O)C1CCCO1)C(F)(F)F
InChIInChI=1S/C14H17F7O9S/c1-2-27-10(23)12(13(17,18)19,30-9(22)8-4-3-6-28-8)29-7-5-11(15,16)14(20,21)31(24,25)26/h8H,2-7H2,1H3,(H,24,25,26)/p-1
InChIKeyBCQATIWAOWOGFH-UHFFFAOYSA-M
MW493.33 g/mol
LogP1.71
Rot. Bonds10

About 4-[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(oxolane-2-carbonyloxy)propan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate

4-[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(oxolane-2-carbonyloxy)propan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate (PubChem CID 176875368) has the molecular formula C14H16F7O9S- and a molecular weight of 493.33 g/mol. Its IUPAC name is 4-[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(oxolane-2-carbonyloxy)propan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate.

Molecular Properties

Compound Name4-[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(oxolane-2-carbonyloxy)propan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate
PubChem CID176875368
Molecular FormulaC14H16F7O9S-
Molecular Weight493.33 g/mol
Exact Mass493.04
IUPAC Name4-[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(oxolane-2-carbonyloxy)propan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate
SMILESCCOC(=O)C(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(OC(=O)C1CCCO1)C(F)(F)F
InChIInChI=1S/C14H17F7O9S/c1-2-27-10(23)12(13(17,18)19,30-9(22)8-4-3-6-28-8)29-7-5-11(15,16)14(20,21)31(24,25)26/h8H,2-7H2,1H3,(H,24,25,26)/p-1
InChIKeyBCQATIWAOWOGFH-UHFFFAOYSA-M
XLogP1.71
TPSA128.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.33
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(oxolane-2-carbonyloxy)propan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate?
The IUPAC name of 4-[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(oxolane-2-carbonyloxy)propan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate (CID 176875368) is 4-[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(oxolane-2-carbonyloxy)propan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate.
What is the SMILES notation for 4-[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(oxolane-2-carbonyloxy)propan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate?
The canonical SMILES for 4-[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(oxolane-2-carbonyloxy)propan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate is CCOC(=O)C(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(OC(=O)C1CCCO1)C(F)(F)F.
What is the InChIKey of 4-[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(oxolane-2-carbonyloxy)propan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate?
The InChIKey is BCQATIWAOWOGFH-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H17F7O9S/c1-2-27-10(23)12(13(17,18)19,30-9(22)8-4-3-6-28-8)29-7-5-11(15,16)14(20,21)31(24,25)26/h8H,2-7H2,1H3,(H,24,25,26)/p-1.
What are the key properties of 4-[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(oxolane-2-carbonyloxy)propan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate?
4-[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(oxolane-2-carbonyloxy)propan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate has a molecular weight of 493.33 g/mol, XLogP of 1.71, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(oxolane-2-carbonyloxy)propan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate is sourced from PubChem (CID 176875368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).