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

C10H8F3NO3S — CID 91008147

IUPAC4-(trifluoromethylsulfanyloxy)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESOc1c2c(c(O)n1OSC(F)(F)F)C1C=CC2C1
InChIInChI=1S/C10H8F3NO3S/c11-10(12,13)18-17-14-8(15)6-4-1-2-5(3-4)7(6)9(14)16/h1-2,4-5,15-16H,3H2
InChIKeyRPEZTYKXDBJHSE-UHFFFAOYSA-N
MW279.24 g/mol
LogP2.64
Rot. Bonds2

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

4-(trifluoromethylsulfanyloxy)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 91008147) has the molecular formula C10H8F3NO3S and a molecular weight of 279.24 g/mol. Its IUPAC name is 4-(trifluoromethylsulfanyloxy)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name4-(trifluoromethylsulfanyloxy)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID91008147
Molecular FormulaC10H8F3NO3S
Molecular Weight279.24 g/mol
Exact Mass279.02
IUPAC Name4-(trifluoromethylsulfanyloxy)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESOc1c2c(c(O)n1OSC(F)(F)F)C1C=CC2C1
InChIInChI=1S/C10H8F3NO3S/c11-10(12,13)18-17-14-8(15)6-4-1-2-5(3-4)7(6)9(14)16/h1-2,4-5,15-16H,3H2
InChIKeyRPEZTYKXDBJHSE-UHFFFAOYSA-N
XLogP2.64
TPSA54.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.24
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethylsulfanyloxy)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The IUPAC name of 4-(trifluoromethylsulfanyloxy)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 91008147) is 4-(trifluoromethylsulfanyloxy)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.
What is the SMILES notation for 4-(trifluoromethylsulfanyloxy)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The canonical SMILES for 4-(trifluoromethylsulfanyloxy)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is Oc1c2c(c(O)n1OSC(F)(F)F)C1C=CC2C1.
What is the InChIKey of 4-(trifluoromethylsulfanyloxy)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is RPEZTYKXDBJHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO3S/c11-10(12,13)18-17-14-8(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-(trifluoromethylsulfanyloxy)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
4-(trifluoromethylsulfanyloxy)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol has a molecular weight of 279.24 g/mol, XLogP of 2.64, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethylsulfanyloxy)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 91008147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).