(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy trifluoromethanesulfinate

C10H8F3NO5S — CID 91574482

IUPAC(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy trifluoromethanesulfinate
SMILESO=S(OOn1c(O)c2c(c1O)C1C=CC2C1)C(F)(F)F
InChIInChI=1S/C10H8F3NO5S/c11-10(12,13)20(17)19-18-14-8(15)6-4-1-2-5(3-4)7(6)9(14)16/h1-2,4-5,15-16H,3H2
InChIKeyLYWJDAJKIPUGDI-UHFFFAOYSA-N
MW311.24 g/mol
LogP1.58
Rot. Bonds3

About (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy trifluoromethanesulfinate

(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy trifluoromethanesulfinate (PubChem CID 91574482) has the molecular formula C10H8F3NO5S and a molecular weight of 311.24 g/mol. Its IUPAC name is (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy trifluoromethanesulfinate.

Molecular Properties

Compound Name(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy trifluoromethanesulfinate
PubChem CID91574482
Molecular FormulaC10H8F3NO5S
Molecular Weight311.24 g/mol
Exact Mass311.01
IUPAC Name(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy trifluoromethanesulfinate
SMILESO=S(OOn1c(O)c2c(c1O)C1C=CC2C1)C(F)(F)F
InChIInChI=1S/C10H8F3NO5S/c11-10(12,13)20(17)19-18-14-8(15)6-4-1-2-5(3-4)7(6)9(14)16/h1-2,4-5,15-16H,3H2
InChIKeyLYWJDAJKIPUGDI-UHFFFAOYSA-N
XLogP1.58
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.24
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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)oxy trifluoromethanesulfinate?
The IUPAC name of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy trifluoromethanesulfinate (CID 91574482) is (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy trifluoromethanesulfinate.
What is the SMILES notation for (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy trifluoromethanesulfinate?
The canonical SMILES for (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy trifluoromethanesulfinate is O=S(OOn1c(O)c2c(c1O)C1C=CC2C1)C(F)(F)F.
What is the InChIKey of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy trifluoromethanesulfinate?
The InChIKey is LYWJDAJKIPUGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO5S/c11-10(12,13)20(17)19-18-14-8(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 (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy trifluoromethanesulfinate?
(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy trifluoromethanesulfinate has a molecular weight of 311.24 g/mol, XLogP of 1.58, 3 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)oxy trifluoromethanesulfinate is sourced from PubChem (CID 91574482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).