(3,5-dihydroxy-8,9-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C15H14F9NO5S — CID 91561359

IUPAC(3,5-dihydroxy-8,9-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCC1C2CC(c3c2c(O)n(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c3O)C1C
InChIInChI=1S/C15H14F9NO5S/c1-4-5(2)7-3-6(4)8-9(7)11(27)25(10(8)26)30-31(28,29)15(23,24)13(18,19)12(16,17)14(20,21)22/h4-7,26-27H,3H2,1-2H3
InChIKeyUHJBODGQMSKCOO-UHFFFAOYSA-N
MW491.33 g/mol
LogP3.94
Rot. Bonds5

About (3,5-dihydroxy-8,9-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

(3,5-dihydroxy-8,9-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 91561359) has the molecular formula C15H14F9NO5S and a molecular weight of 491.33 g/mol. Its IUPAC name is (3,5-dihydroxy-8,9-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name(3,5-dihydroxy-8,9-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID91561359
Molecular FormulaC15H14F9NO5S
Molecular Weight491.33 g/mol
Exact Mass491.04
IUPAC Name(3,5-dihydroxy-8,9-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCC1C2CC(c3c2c(O)n(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c3O)C1C
InChIInChI=1S/C15H14F9NO5S/c1-4-5(2)7-3-6(4)8-9(7)11(27)25(10(8)26)30-31(28,29)15(23,24)13(18,19)12(16,17)14(20,21)22/h4-7,26-27H,3H2,1-2H3
InChIKeyUHJBODGQMSKCOO-UHFFFAOYSA-N
XLogP3.94
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.33
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-dihydroxy-8,9-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of (3,5-dihydroxy-8,9-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 91561359) is (3,5-dihydroxy-8,9-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for (3,5-dihydroxy-8,9-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for (3,5-dihydroxy-8,9-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CC1C2CC(c3c2c(O)n(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c3O)C1C.
What is the InChIKey of (3,5-dihydroxy-8,9-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is UHJBODGQMSKCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F9NO5S/c1-4-5(2)7-3-6(4)8-9(7)11(27)25(10(8)26)30-31(28,29)15(23,24)13(18,19)12(16,17)14(20,21)22/h4-7,26-27H,3H2,1-2H3.
What are the key properties of (3,5-dihydroxy-8,9-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
(3,5-dihydroxy-8,9-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 491.33 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dihydroxy-8,9-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 91561359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).