(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,2,2-tetrafluorobut-3-ene-1-sulfonate

C13H11F4NO5S — CID 90762748

IUPAC(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,2,2-tetrafluorobut-3-ene-1-sulfonate
SMILESC=CC(F)(F)C(F)(F)S(=O)(=O)On1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C13H11F4NO5S/c1-2-12(14,15)13(16,17)24(21,22)23-18-10(19)8-6-3-4-7(5-6)9(8)11(18)20/h2-4,6-7,19-20H,1,5H2
InChIKeyFBVKTVOKVIGAAX-UHFFFAOYSA-N
MW369.29 g/mol
LogP2.21
Rot. Bonds5

About (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,2,2-tetrafluorobut-3-ene-1-sulfonate

(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,2,2-tetrafluorobut-3-ene-1-sulfonate (PubChem CID 90762748) has the molecular formula C13H11F4NO5S and a molecular weight of 369.29 g/mol. Its IUPAC name is (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,2,2-tetrafluorobut-3-ene-1-sulfonate.

Molecular Properties

Compound Name(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,2,2-tetrafluorobut-3-ene-1-sulfonate
PubChem CID90762748
Molecular FormulaC13H11F4NO5S
Molecular Weight369.29 g/mol
Exact Mass369.03
IUPAC Name(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,2,2-tetrafluorobut-3-ene-1-sulfonate
SMILESC=CC(F)(F)C(F)(F)S(=O)(=O)On1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C13H11F4NO5S/c1-2-12(14,15)13(16,17)24(21,22)23-18-10(19)8-6-3-4-7(5-6)9(8)11(18)20/h2-4,6-7,19-20H,1,5H2
InChIKeyFBVKTVOKVIGAAX-UHFFFAOYSA-N
XLogP2.21
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.29
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,2,2-tetrafluorobut-3-ene-1-sulfonate?
The IUPAC name of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,2,2-tetrafluorobut-3-ene-1-sulfonate (CID 90762748) is (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,2,2-tetrafluorobut-3-ene-1-sulfonate.
What is the SMILES notation for (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,2,2-tetrafluorobut-3-ene-1-sulfonate?
The canonical SMILES for (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,2,2-tetrafluorobut-3-ene-1-sulfonate is C=CC(F)(F)C(F)(F)S(=O)(=O)On1c(O)c2c(c1O)C1C=CC2C1.
What is the InChIKey of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,2,2-tetrafluorobut-3-ene-1-sulfonate?
The InChIKey is FBVKTVOKVIGAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F4NO5S/c1-2-12(14,15)13(16,17)24(21,22)23-18-10(19)8-6-3-4-7(5-6)9(8)11(18)20/h2-4,6-7,19-20H,1,5H2.
What are the key properties of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,2,2-tetrafluorobut-3-ene-1-sulfonate?
(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,2,2-tetrafluorobut-3-ene-1-sulfonate has a molecular weight of 369.29 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,2,2-tetrafluorobut-3-ene-1-sulfonate is sourced from PubChem (CID 90762748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).