(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-1-yl) trifluoromethanesulfonate

C10H8F3NO5S — CID 54347233

IUPAC(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-1-yl) trifluoromethanesulfonate
SMILESO=S(=O)(OC12C=CC(C1)c1c(O)[nH]c(O)c12)C(F)(F)F
InChIInChI=1S/C10H8F3NO5S/c11-10(12,13)20(17,18)19-9-2-1-4(3-9)5-6(9)8(16)14-7(5)15/h1-2,4,14-16H,3H2
InChIKeyUDDNBQCVVQYRJB-UHFFFAOYSA-N
MW311.24 g/mol
LogP1.54
Rot. Bonds2

About (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-1-yl) trifluoromethanesulfonate

(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-1-yl) trifluoromethanesulfonate (PubChem CID 54347233) 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-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-1-yl) trifluoromethanesulfonate
PubChem CID54347233
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-1-yl) trifluoromethanesulfonate
SMILESO=S(=O)(OC12C=CC(C1)c1c(O)[nH]c(O)c12)C(F)(F)F
InChIInChI=1S/C10H8F3NO5S/c11-10(12,13)20(17,18)19-9-2-1-4(3-9)5-6(9)8(16)14-7(5)15/h1-2,4,14-16H,3H2
InChIKeyUDDNBQCVVQYRJB-UHFFFAOYSA-N
XLogP1.54
TPSA99.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.24
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'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-2,5,8-trien-1-yl) trifluoromethanesulfonate?
The IUPAC name of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-1-yl) trifluoromethanesulfonate (CID 54347233) is (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-1-yl) trifluoromethanesulfonate is O=S(=O)(OC12C=CC(C1)c1c(O)[nH]c(O)c12)C(F)(F)F.
What is the InChIKey of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-1-yl) trifluoromethanesulfonate?
The InChIKey is UDDNBQCVVQYRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO5S/c11-10(12,13)20(17,18)19-9-2-1-4(3-9)5-6(9)8(16)14-7(5)15/h1-2,4,14-16H,3H2.
What are the key properties of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-1-yl) trifluoromethanesulfonate?
(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-1-yl) trifluoromethanesulfonate has a molecular weight of 311.24 g/mol, XLogP of 1.54, 2 rotatable bonds, 3 hydrogen bond donors, and 5 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-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 54347233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).