4-(trifluoromethylsulfonyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

C10H8F3NO4S — CID 123169723

IUPAC4-(trifluoromethylsulfonyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESO=S(=O)(n1c(O)c2c(c1O)C1C=CC2C1)C(F)(F)F
InChIInChI=1S/C10H8F3NO4S/c11-10(12,13)19(17,18)14-8(15)6-4-1-2-5(3-4)7(6)9(14)16/h1-2,4-5,15-16H,3H2
InChIKeyLPFBQBGIWWOLPL-UHFFFAOYSA-N
MW295.24 g/mol
LogP1.74
Rot. Bonds1

About 4-(trifluoromethylsulfonyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

4-(trifluoromethylsulfonyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 123169723) has the molecular formula C10H8F3NO4S and a molecular weight of 295.24 g/mol. Its IUPAC name is 4-(trifluoromethylsulfonyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name4-(trifluoromethylsulfonyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID123169723
Molecular FormulaC10H8F3NO4S
Molecular Weight295.24 g/mol
Exact Mass295.01
IUPAC Name4-(trifluoromethylsulfonyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESO=S(=O)(n1c(O)c2c(c1O)C1C=CC2C1)C(F)(F)F
InChIInChI=1S/C10H8F3NO4S/c11-10(12,13)19(17,18)14-8(15)6-4-1-2-5(3-4)7(6)9(14)16/h1-2,4-5,15-16H,3H2
InChIKeyLPFBQBGIWWOLPL-UHFFFAOYSA-N
XLogP1.74
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.24
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(trifluoromethylsulfonyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol 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 4-(trifluoromethylsulfonyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The IUPAC name of 4-(trifluoromethylsulfonyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 123169723) is 4-(trifluoromethylsulfonyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.
What is the SMILES notation for 4-(trifluoromethylsulfonyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The canonical SMILES for 4-(trifluoromethylsulfonyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is O=S(=O)(n1c(O)c2c(c1O)C1C=CC2C1)C(F)(F)F.
What is the InChIKey of 4-(trifluoromethylsulfonyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is LPFBQBGIWWOLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO4S/c11-10(12,13)19(17,18)14-8(15)6-4-1-2-5(3-4)7(6)9(14)16/h1-2,4-5,15-16H,3H2.
What are the key properties of 4-(trifluoromethylsulfonyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
4-(trifluoromethylsulfonyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol has a molecular weight of 295.24 g/mol, XLogP of 1.74, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethylsulfonyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 123169723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).