1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxypropane-1-sulfonic acid

C12H11F5O7S — CID 129070130

IUPAC1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxypropane-1-sulfonic acid
SMILESO=C1OC2C3CC(CC13)C2C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C12H11F5O7S/c13-11(14,15)10(12(16,17)25(20,21)22)24-9(19)6-3-1-4-5(2-3)8(18)23-7(4)6/h3-7,10H,1-2H2,(H,20,21,22)
InChIKeyCEZVAEWVCMAVRN-UHFFFAOYSA-N
MW394.27 g/mol
LogP1.14
Rot. Bonds4

About 1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxypropane-1-sulfonic acid

1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxypropane-1-sulfonic acid (PubChem CID 129070130) has the molecular formula C12H11F5O7S and a molecular weight of 394.27 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxypropane-1-sulfonic acid
PubChem CID129070130
Molecular FormulaC12H11F5O7S
Molecular Weight394.27 g/mol
Exact Mass394.01
IUPAC Name1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxypropane-1-sulfonic acid
SMILESO=C1OC2C3CC(CC13)C2C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C12H11F5O7S/c13-11(14,15)10(12(16,17)25(20,21)22)24-9(19)6-3-1-4-5(2-3)8(18)23-7(4)6/h3-7,10H,1-2H2,(H,20,21,22)
InChIKeyCEZVAEWVCMAVRN-UHFFFAOYSA-N
XLogP1.14
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4,4-bis(trifluoromethylsulfonyl)butan-2-yl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate
CID 58195706
3,3,3-trifluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyacetyl]oxypropane-1-sulfonic acid
CID 129061628
1,1,3,3,3-pentafluoro-2-(5-hydroxy-3-methylbicyclo[2.2.1]heptane-2-carbonyl)oxypropane-1-sulfonic acid
CID 89072490
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 3,3,3-trifluoro-2-methylpropanoate
CID 58225812
1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonoperoxoic acid
CID 147640094
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
2-(2-methylprop-2-enoyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 101452414
1,1,3,3,3-pentafluoro-2-(5-oxopyrrolidine-2-carbonyl)oxypropane-1-sulfonic acid
CID 146605607
2-[2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyacetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 58091853
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
1,1,3,3,3-pentafluoro-2-[5-hydroxy-2-(1-hydroxy-2-methylprop-2-enoxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid
CID 163958125
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

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxypropane-1-sulfonic acid?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxypropane-1-sulfonic acid (CID 129070130) is 1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxypropane-1-sulfonic acid is O=C1OC2C3CC(CC13)C2C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxypropane-1-sulfonic acid?
The InChIKey is CEZVAEWVCMAVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F5O7S/c13-11(14,15)10(12(16,17)25(20,21)22)24-9(19)6-3-1-4-5(2-3)8(18)23-7(4)6/h3-7,10H,1-2H2,(H,20,21,22).
What are the key properties of 1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxypropane-1-sulfonic acid?
1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxypropane-1-sulfonic acid has a molecular weight of 394.27 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxypropane-1-sulfonic acid is sourced from PubChem (CID 129070130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).