(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,1,2,3,3-hexafluoro-3-[(2-methylpropan-2-yl)oxy]propane-2-sulfonate

C16H17F6NO6S — CID 91610113

IUPAC(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,1,2,3,3-hexafluoro-3-[(2-methylpropan-2-yl)oxy]propane-2-sulfonate
SMILESCC(C)(C)OC(F)(F)C(F)(C(F)(F)F)S(=O)(=O)On1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C16H17F6NO6S/c1-13(2,3)28-16(21,22)14(17,15(18,19)20)30(26,27)29-23-11(24)9-7-4-5-8(6-7)10(9)12(23)25/h4-5,7-8,24-25H,6H2,1-3H3
InChIKeyQBMRVRAUNJXIMA-UHFFFAOYSA-N
MW465.37 g/mol
LogP3.43
Rot. Bonds5

About (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,1,2,3,3-hexafluoro-3-[(2-methylpropan-2-yl)oxy]propane-2-sulfonate

(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,1,2,3,3-hexafluoro-3-[(2-methylpropan-2-yl)oxy]propane-2-sulfonate (PubChem CID 91610113) has the molecular formula C16H17F6NO6S and a molecular weight of 465.37 g/mol. Its IUPAC name is (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,1,2,3,3-hexafluoro-3-[(2-methylpropan-2-yl)oxy]propane-2-sulfonate.

Molecular Properties

Compound Name(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,1,2,3,3-hexafluoro-3-[(2-methylpropan-2-yl)oxy]propane-2-sulfonate
PubChem CID91610113
Molecular FormulaC16H17F6NO6S
Molecular Weight465.37 g/mol
Exact Mass465.07
IUPAC Name(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,1,2,3,3-hexafluoro-3-[(2-methylpropan-2-yl)oxy]propane-2-sulfonate
SMILESCC(C)(C)OC(F)(F)C(F)(C(F)(F)F)S(=O)(=O)On1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C16H17F6NO6S/c1-13(2,3)28-16(21,22)14(17,15(18,19)20)30(26,27)29-23-11(24)9-7-4-5-8(6-7)10(9)12(23)25/h4-5,7-8,24-25H,6H2,1-3H3
InChIKeyQBMRVRAUNJXIMA-UHFFFAOYSA-N
XLogP3.43
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.37
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,1,2,3,3-hexafluoro-3-[(2-methylpropan-2-yl)oxy]propane-2-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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) 1,1,1,2,3,3-hexafluoro-3-[(2-methylpropan-2-yl)oxy]propane-2-sulfonate?
The IUPAC name of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,1,2,3,3-hexafluoro-3-[(2-methylpropan-2-yl)oxy]propane-2-sulfonate (CID 91610113) is (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,1,2,3,3-hexafluoro-3-[(2-methylpropan-2-yl)oxy]propane-2-sulfonate.
What is the SMILES notation for (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,1,2,3,3-hexafluoro-3-[(2-methylpropan-2-yl)oxy]propane-2-sulfonate?
The canonical SMILES for (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,1,2,3,3-hexafluoro-3-[(2-methylpropan-2-yl)oxy]propane-2-sulfonate is CC(C)(C)OC(F)(F)C(F)(C(F)(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) 1,1,1,2,3,3-hexafluoro-3-[(2-methylpropan-2-yl)oxy]propane-2-sulfonate?
The InChIKey is QBMRVRAUNJXIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F6NO6S/c1-13(2,3)28-16(21,22)14(17,15(18,19)20)30(26,27)29-23-11(24)9-7-4-5-8(6-7)10(9)12(23)25/h4-5,7-8,24-25H,6H2,1-3H3.
What are the key properties of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,1,2,3,3-hexafluoro-3-[(2-methylpropan-2-yl)oxy]propane-2-sulfonate?
(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,1,2,3,3-hexafluoro-3-[(2-methylpropan-2-yl)oxy]propane-2-sulfonate has a molecular weight of 465.37 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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) 1,1,1,2,3,3-hexafluoro-3-[(2-methylpropan-2-yl)oxy]propane-2-sulfonate is sourced from PubChem (CID 91610113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).