1,1,1-trifluoro-3-[4-oxo-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butanoyl]oxypropane-2-sulfonate

C15H16F3O9S- — CID 140620795

IUPAC1,1,1-trifluoro-3-[4-oxo-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butanoyl]oxypropane-2-sulfonate
SMILESO=C(CCC(=O)OC1C2CC3C(=O)OC1C3C2)OCC(C(F)(F)F)S(=O)(=O)[O-]
InChIInChI=1S/C15H17F3O9S/c16-15(17,18)9(28(22,23)24)5-25-10(19)1-2-11(20)26-12-6-3-7-8(4-6)14(21)27-13(7)12/h6-9,12-13H,1-5H2,(H,22,23,24)/p-1
InChIKeyUAXATWGUDQYTCU-UHFFFAOYSA-M
MW429.35 g/mol
LogP0.28
Rot. Bonds7

About 1,1,1-trifluoro-3-[4-oxo-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butanoyl]oxypropane-2-sulfonate

1,1,1-trifluoro-3-[4-oxo-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butanoyl]oxypropane-2-sulfonate (PubChem CID 140620795) has the molecular formula C15H16F3O9S- and a molecular weight of 429.35 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[4-oxo-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butanoyl]oxypropane-2-sulfonate.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[4-oxo-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butanoyl]oxypropane-2-sulfonate
PubChem CID140620795
Molecular FormulaC15H16F3O9S-
Molecular Weight429.35 g/mol
Exact Mass429.05
IUPAC Name1,1,1-trifluoro-3-[4-oxo-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butanoyl]oxypropane-2-sulfonate
SMILESO=C(CCC(=O)OC1C2CC3C(=O)OC1C3C2)OCC(C(F)(F)F)S(=O)(=O)[O-]
InChIInChI=1S/C15H17F3O9S/c16-15(17,18)9(28(22,23)24)5-25-10(19)1-2-11(20)26-12-6-3-7-8(4-6)14(21)27-13(7)12/h6-9,12-13H,1-5H2,(H,22,23,24)/p-1
InChIKeyUAXATWGUDQYTCU-UHFFFAOYSA-M
XLogP0.28
TPSA136.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.35
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1,1-trifluoro-3-[4-oxo-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butanoyl]oxypropane-2-sulfonate with MolForge

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Related Compounds

1,1,1-trifluoro-3-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-2-sulfonate
CID 140620807
1,4-dioxo-1,4-bis[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-2-sulfonic acid
CID 88573674
1,1,1,2-tetrafluoro-3-oxo-3-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]propane-2-sulfonic acid
CID 88566766
1,4-dioxo-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1-[(5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-2-yl)oxy]butane-2-sulfonic acid
CID 155243464
1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonoperoxoic acid
CID 147640094
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(aziridin-1-yl)acetate
CID 170264720
1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;hydride;bis(triphenylsulfanium)
CID 157366139
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-piperidin-1-ylpropanoate
CID 170264732
1,1-difluoro-3-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonate
CID 140618189
2,6-bis[4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]benzenesulfonate
CID 176583520
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2,2-difluoropropanoyloxymethyl)prop-2-enoate
CID 90328375
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9-(2,2-dimethylbutanoyloxy)nonanoate
CID 58887153

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[4-oxo-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butanoyl]oxypropane-2-sulfonate?
The IUPAC name of 1,1,1-trifluoro-3-[4-oxo-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butanoyl]oxypropane-2-sulfonate (CID 140620795) is 1,1,1-trifluoro-3-[4-oxo-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butanoyl]oxypropane-2-sulfonate.
What is the SMILES notation for 1,1,1-trifluoro-3-[4-oxo-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butanoyl]oxypropane-2-sulfonate?
The canonical SMILES for 1,1,1-trifluoro-3-[4-oxo-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butanoyl]oxypropane-2-sulfonate is O=C(CCC(=O)OC1C2CC3C(=O)OC1C3C2)OCC(C(F)(F)F)S(=O)(=O)[O-].
What is the InChIKey of 1,1,1-trifluoro-3-[4-oxo-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butanoyl]oxypropane-2-sulfonate?
The InChIKey is UAXATWGUDQYTCU-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H17F3O9S/c16-15(17,18)9(28(22,23)24)5-25-10(19)1-2-11(20)26-12-6-3-7-8(4-6)14(21)27-13(7)12/h6-9,12-13H,1-5H2,(H,22,23,24)/p-1.
What are the key properties of 1,1,1-trifluoro-3-[4-oxo-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butanoyl]oxypropane-2-sulfonate?
1,1,1-trifluoro-3-[4-oxo-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butanoyl]oxypropane-2-sulfonate has a molecular weight of 429.35 g/mol, XLogP of 0.28, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[4-oxo-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butanoyl]oxypropane-2-sulfonate is sourced from PubChem (CID 140620795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).