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

C16H12F3NO5S — CID 54045953

IUPAC(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)(On1c(O)c2c(c1O)C1C=CC2C1)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H12F3NO5S/c17-16(18,19)10-3-1-2-4-11(10)26(23,24)25-20-14(21)12-8-5-6-9(7-8)13(12)15(20)22/h1-6,8-9,21-22H,7H2
InChIKeyLPPHQCQEBKVFSF-UHFFFAOYSA-N
MW387.34 g/mol
LogP2.88
Rot. Bonds3

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

(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(trifluoromethyl)benzenesulfonate (PubChem CID 54045953) has the molecular formula C16H12F3NO5S and a molecular weight of 387.34 g/mol. Its IUPAC name is (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(trifluoromethyl)benzenesulfonate
PubChem CID54045953
Molecular FormulaC16H12F3NO5S
Molecular Weight387.34 g/mol
Exact Mass387.04
IUPAC Name(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)(On1c(O)c2c(c1O)C1C=CC2C1)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H12F3NO5S/c17-16(18,19)10-3-1-2-4-11(10)26(23,24)25-20-14(21)12-8-5-6-9(7-8)13(12)15(20)22/h1-6,8-9,21-22H,7H2
InChIKeyLPPHQCQEBKVFSF-UHFFFAOYSA-N
XLogP2.88
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.34
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(trifluoromethyl)benzenesulfonate?
The IUPAC name of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(trifluoromethyl)benzenesulfonate (CID 54045953) is (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(trifluoromethyl)benzenesulfonate is O=S(=O)(On1c(O)c2c(c1O)C1C=CC2C1)c1ccccc1C(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) 2-(trifluoromethyl)benzenesulfonate?
The InChIKey is LPPHQCQEBKVFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO5S/c17-16(18,19)10-3-1-2-4-11(10)26(23,24)25-20-14(21)12-8-5-6-9(7-8)13(12)15(20)22/h1-6,8-9,21-22H,7H2.
What are the key properties of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(trifluoromethyl)benzenesulfonate?
(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(trifluoromethyl)benzenesulfonate has a molecular weight of 387.34 g/mol, XLogP of 2.88, 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) 2-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 54045953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).