trifluoromethyl 3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-4-sulfonate

C10H8F3NO5S — CID 90767544

IUPACtrifluoromethyl 3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-4-sulfonate
SMILESO=S(=O)(OC(F)(F)F)n1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C10H8F3NO5S/c11-10(12,13)19-20(17,18)14-8(15)6-4-1-2-5(3-4)7(6)9(14)16/h1-2,4-5,15-16H,3H2
InChIKeyKLYPMJQJDMAUOQ-UHFFFAOYSA-N
MW311.24 g/mol
LogP1.67
Rot. Bonds2

About trifluoromethyl 3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-4-sulfonate

trifluoromethyl 3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-4-sulfonate (PubChem CID 90767544) has the molecular formula C10H8F3NO5S and a molecular weight of 311.24 g/mol. Its IUPAC name is trifluoromethyl 3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-4-sulfonate.

Molecular Properties

Compound Nametrifluoromethyl 3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-4-sulfonate
PubChem CID90767544
Molecular FormulaC10H8F3NO5S
Molecular Weight311.24 g/mol
Exact Mass311.01
IUPAC Nametrifluoromethyl 3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-4-sulfonate
SMILESO=S(=O)(OC(F)(F)F)n1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C10H8F3NO5S/c11-10(12,13)19-20(17,18)14-8(15)6-4-1-2-5(3-4)7(6)9(14)16/h1-2,4-5,15-16H,3H2
InChIKeyKLYPMJQJDMAUOQ-UHFFFAOYSA-N
XLogP1.67
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.24
LogP ≤ 51.67
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 trifluoromethyl 3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-4-sulfonate?
The IUPAC name of trifluoromethyl 3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-4-sulfonate (CID 90767544) is trifluoromethyl 3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-4-sulfonate.
What is the SMILES notation for trifluoromethyl 3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-4-sulfonate?
The canonical SMILES for trifluoromethyl 3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-4-sulfonate is O=S(=O)(OC(F)(F)F)n1c(O)c2c(c1O)C1C=CC2C1.
What is the InChIKey of trifluoromethyl 3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-4-sulfonate?
The InChIKey is KLYPMJQJDMAUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO5S/c11-10(12,13)19-20(17,18)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 trifluoromethyl 3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-4-sulfonate?
trifluoromethyl 3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-4-sulfonate has a molecular weight of 311.24 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethyl 3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-4-sulfonate is sourced from PubChem (CID 90767544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).