[(1R)-3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-(trifluoromethyl)benzenesulfonate

C16H14F3NO5S — CID 147279326

IUPAC[(1R)-3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-(trifluoromethyl)benzenesulfonate
SMILESO=C1C2C3C=C[C@@H](C3)C2C(O)N1OS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H14F3NO5S/c17-16(18,19)10-3-5-11(6-4-10)26(23,24)25-20-14(21)12-8-1-2-9(7-8)13(12)15(20)22/h1-6,8-9,12-14,21H,7H2/t8-,9?,12?,13?,14?/m0/s1
InChIKeyCRZCWWYNLXEQRP-BNDYRUQMSA-N
MW389.35 g/mol
LogP1.92
Rot. Bonds3

About [(1R)-3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-(trifluoromethyl)benzenesulfonate

[(1R)-3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-(trifluoromethyl)benzenesulfonate (PubChem CID 147279326) has the molecular formula C16H14F3NO5S and a molecular weight of 389.35 g/mol. Its IUPAC name is [(1R)-3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[(1R)-3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-(trifluoromethyl)benzenesulfonate
PubChem CID147279326
Molecular FormulaC16H14F3NO5S
Molecular Weight389.35 g/mol
Exact Mass389.05
IUPAC Name[(1R)-3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-(trifluoromethyl)benzenesulfonate
SMILESO=C1C2C3C=C[C@@H](C3)C2C(O)N1OS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H14F3NO5S/c17-16(18,19)10-3-5-11(6-4-10)26(23,24)25-20-14(21)12-8-1-2-9(7-8)13(12)15(20)22/h1-6,8-9,12-14,21H,7H2/t8-,9?,12?,13?,14?/m0/s1
InChIKeyCRZCWWYNLXEQRP-BNDYRUQMSA-N
XLogP1.92
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.35
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [(1R)-3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-(trifluoromethyl)benzenesulfonate (CID 147279326) is [(1R)-3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [(1R)-3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [(1R)-3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-(trifluoromethyl)benzenesulfonate is O=C1C2C3C=C[C@@H](C3)C2C(O)N1OS(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(1R)-3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-(trifluoromethyl)benzenesulfonate?
The InChIKey is CRZCWWYNLXEQRP-BNDYRUQMSA-N. The full InChI is InChI=1S/C16H14F3NO5S/c17-16(18,19)10-3-5-11(6-4-10)26(23,24)25-20-14(21)12-8-1-2-9(7-8)13(12)15(20)22/h1-6,8-9,12-14,21H,7H2/t8-,9?,12?,13?,14?/m0/s1.
What are the key properties of [(1R)-3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-(trifluoromethyl)benzenesulfonate?
[(1R)-3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-(trifluoromethyl)benzenesulfonate has a molecular weight of 389.35 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 147279326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).