1,1,3,3,3-pentafluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate

C11H8F5O8S- — CID 58445683

IUPAC1,1,3,3,3-pentafluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C1C2CC3OC(=O)C1C3O2
InChIInChI=1S/C11H9F5O8S/c12-10(13,14)9(11(15,16)25(19,20)21)24-7(17)4-2-1-3-6(22-2)5(4)8(18)23-3/h2-6,9H,1H2,(H,19,20,21)/p-1
InChIKeyYDVRISKAVCXYMT-UHFFFAOYSA-M
MW395.23 g/mol
LogP-0.07
Rot. Bonds4

About 1,1,3,3,3-pentafluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate

1,1,3,3,3-pentafluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate (PubChem CID 58445683) has the molecular formula C11H8F5O8S- and a molecular weight of 395.23 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate
PubChem CID58445683
Molecular FormulaC11H8F5O8S-
Molecular Weight395.23 g/mol
Exact Mass394.99
IUPAC Name1,1,3,3,3-pentafluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C1C2CC3OC(=O)C1C3O2
InChIInChI=1S/C11H9F5O8S/c12-10(13,14)9(11(15,16)25(19,20)21)24-7(17)4-2-1-3-6(22-2)5(4)8(18)23-3/h2-6,9H,1H2,(H,19,20,21)/p-1
InChIKeyYDVRISKAVCXYMT-UHFFFAOYSA-M
XLogP-0.07
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.23
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1,1,3,3,3-pentafluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate with MolForge

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Related Compounds

1,1-Difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate
CID 57611508
1,1-Difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonic acid
CID 57611509
Sodium 1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate
CID 57611514
(5-Oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 57611515
(5-Oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 57611516
Sodium (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 57611517
[2-(2,2-Difluoro-2-sulfonatoacetyl)oxy-9-mercurio-1,2,3,6,7-pentamethyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-9-yl]mercury
CID 57611520
(1,1,1,3,3-Pentafluoro-3-oxidoperoxysulfanylpropan-2-yl) 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 57712071
[1,1,1,3,3-Pentafluoro-3-(trioxidanylsulfanyl)propan-2-yl] 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 57712072
1,1-Difluoro-2-[2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyacetyl]oxyethanesulfonic acid
CID 58091928
1,1,3,3,3-Pentafluoro-2-[2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyacetyl]oxypropane-1-sulfonic acid
CID 58091932
3,3-Difluorobutan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58100667

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate (CID 58445683) is 1,1,3,3,3-pentafluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate is O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C1C2CC3OC(=O)C1C3O2.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate?
The InChIKey is YDVRISKAVCXYMT-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H9F5O8S/c12-10(13,14)9(11(15,16)25(19,20)21)24-7(17)4-2-1-3-6(22-2)5(4)8(18)23-3/h2-6,9H,1H2,(H,19,20,21)/p-1.
What are the key properties of 1,1,3,3,3-pentafluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate?
1,1,3,3,3-pentafluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate has a molecular weight of 395.23 g/mol, XLogP of -0.07, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate is sourced from PubChem (CID 58445683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).