1,1,2,2-tetrafluoro-4-(2-hydroxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfinate

C12H11F4O8S- — CID 58463109

IUPAC1,1,2,2-tetrafluoro-4-(2-hydroxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfinate
SMILESO=C(OCCC(F)(F)C(F)(F)S(=O)[O-])C1C2OC3C(OC(=O)C31)C2O
InChIInChI=1S/C12H12F4O8S/c13-11(14,12(15,16)25(20)21)1-2-22-9(18)3-4-7-8(24-10(4)19)5(17)6(3)23-7/h3-8,17H,1-2H2,(H,20,21)/p-1
InChIKeyXXBVFMISZSJHSV-UHFFFAOYSA-M
MW391.27 g/mol
LogP-0.67
Rot. Bonds6

About 1,1,2,2-tetrafluoro-4-(2-hydroxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfinate

1,1,2,2-tetrafluoro-4-(2-hydroxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfinate (PubChem CID 58463109) has the molecular formula C12H11F4O8S- and a molecular weight of 391.27 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-4-(2-hydroxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfinate.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-4-(2-hydroxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfinate
PubChem CID58463109
Molecular FormulaC12H11F4O8S-
Molecular Weight391.27 g/mol
Exact Mass391.01
IUPAC Name1,1,2,2-tetrafluoro-4-(2-hydroxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfinate
SMILESO=C(OCCC(F)(F)C(F)(F)S(=O)[O-])C1C2OC3C(OC(=O)C31)C2O
InChIInChI=1S/C12H12F4O8S/c13-11(14,12(15,16)25(20)21)1-2-22-9(18)3-4-7-8(24-10(4)19)5(17)6(3)23-7/h3-8,17H,1-2H2,(H,20,21)/p-1
InChIKeyXXBVFMISZSJHSV-UHFFFAOYSA-M
XLogP-0.67
TPSA122.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1,1,2,2-tetrafluoro-4-(2-hydroxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfinate 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-(trioxidanylsulfanyl)acetate
CID 57611516
(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
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
1,1,3,3,3-Pentafluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonic acid
CID 58445684
1,1,2,2-Tetrafluoro-4-(2-hydroxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonate
CID 58463101
1,1,2,2-Tetrafluoro-4-(2-hydroxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonic acid
CID 58463102

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-4-(2-hydroxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfinate?
The IUPAC name of 1,1,2,2-tetrafluoro-4-(2-hydroxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfinate (CID 58463109) is 1,1,2,2-tetrafluoro-4-(2-hydroxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfinate.
What is the SMILES notation for 1,1,2,2-tetrafluoro-4-(2-hydroxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfinate?
The canonical SMILES for 1,1,2,2-tetrafluoro-4-(2-hydroxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfinate is O=C(OCCC(F)(F)C(F)(F)S(=O)[O-])C1C2OC3C(OC(=O)C31)C2O.
What is the InChIKey of 1,1,2,2-tetrafluoro-4-(2-hydroxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfinate?
The InChIKey is XXBVFMISZSJHSV-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12F4O8S/c13-11(14,12(15,16)25(20)21)1-2-22-9(18)3-4-7-8(24-10(4)19)5(17)6(3)23-7/h3-8,17H,1-2H2,(H,20,21)/p-1.
What are the key properties of 1,1,2,2-tetrafluoro-4-(2-hydroxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfinate?
1,1,2,2-tetrafluoro-4-(2-hydroxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfinate has a molecular weight of 391.27 g/mol, XLogP of -0.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-4-(2-hydroxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfinate is sourced from PubChem (CID 58463109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).