(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) trifluoromethanesulfonate

C10H10F3NO5S — CID 91559939

IUPAC(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) trifluoromethanesulfonate
SMILESO=S(=O)(On1c(O)c2c(c1O)C1CCC2C1)C(F)(F)F
InChIInChI=1S/C10H10F3NO5S/c11-10(12,13)20(17,18)19-14-8(15)6-4-1-2-5(3-4)7(6)9(14)16/h4-5,15-16H,1-3H2
InChIKeyPUZXFQMAOGWOEK-UHFFFAOYSA-N
MW313.25 g/mol
LogP1.54
Rot. Bonds2

About (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) trifluoromethanesulfonate

(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) trifluoromethanesulfonate (PubChem CID 91559939) has the molecular formula C10H10F3NO5S and a molecular weight of 313.25 g/mol. Its IUPAC name is (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) trifluoromethanesulfonate
PubChem CID91559939
Molecular FormulaC10H10F3NO5S
Molecular Weight313.25 g/mol
Exact Mass313.02
IUPAC Name(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) trifluoromethanesulfonate
SMILESO=S(=O)(On1c(O)c2c(c1O)C1CCC2C1)C(F)(F)F
InChIInChI=1S/C10H10F3NO5S/c11-10(12,13)20(17,18)19-14-8(15)6-4-1-2-5(3-4)7(6)9(14)16/h4-5,15-16H,1-3H2
InChIKeyPUZXFQMAOGWOEK-UHFFFAOYSA-N
XLogP1.54
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.25
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triflate', '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-dien-4-yl) trifluoromethanesulfonate?
The IUPAC name of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) trifluoromethanesulfonate (CID 91559939) is (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) trifluoromethanesulfonate is O=S(=O)(On1c(O)c2c(c1O)C1CCC2C1)C(F)(F)F.
What is the InChIKey of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) trifluoromethanesulfonate?
The InChIKey is PUZXFQMAOGWOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO5S/c11-10(12,13)20(17,18)19-14-8(15)6-4-1-2-5(3-4)7(6)9(14)16/h4-5,15-16H,1-3H2.
What are the key properties of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) trifluoromethanesulfonate?
(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) trifluoromethanesulfonate has a molecular weight of 313.25 g/mol, XLogP of 1.54, 2 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-dien-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 91559939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).