[5-(trifluoromethyl)-2-pyridinyl]methanol sulfate

C7H6F3NO5S-2 — CID 18983902

IUPAC[5-(trifluoromethyl)-2-pyridinyl]methanol sulfate
SMILESO=S(=O)([O-])[O-].OCc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C7H6F3NO.H2O4S/c8-7(9,10)5-1-2-6(4-12)11-3-5;1-5(2,3)4/h1-3,12H,4H2;(H2,1,2,3,4)/p-2
InChIKeyZVNAYXMBVJLVJY-UHFFFAOYSA-L
MW273.19 g/mol
LogP0.25
Rot. Bonds1

About [5-(trifluoromethyl)-2-pyridinyl]methanol sulfate

[5-(trifluoromethyl)-2-pyridinyl]methanol sulfate (PubChem CID 18983902) has the molecular formula C7H6F3NO5S-2 and a molecular weight of 273.19 g/mol. Its IUPAC name is [5-(trifluoromethyl)-2-pyridinyl]methanol sulfate.

Molecular Properties

Compound Name[5-(trifluoromethyl)-2-pyridinyl]methanol sulfate
PubChem CID18983902
Molecular FormulaC7H6F3NO5S-2
Molecular Weight273.19 g/mol
Exact Mass272.99
IUPAC Name[5-(trifluoromethyl)-2-pyridinyl]methanol sulfate
SMILESO=S(=O)([O-])[O-].OCc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C7H6F3NO.H2O4S/c8-7(9,10)5-1-2-6(4-12)11-3-5;1-5(2,3)4/h1-3,12H,4H2;(H2,1,2,3,4)/p-2
InChIKeyZVNAYXMBVJLVJY-UHFFFAOYSA-L
XLogP0.25
TPSA113.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.19
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(trifluoromethyl)-2-pyridinyl]methanol sulfate?
The IUPAC name of [5-(trifluoromethyl)-2-pyridinyl]methanol sulfate (CID 18983902) is [5-(trifluoromethyl)-2-pyridinyl]methanol sulfate.
What is the SMILES notation for [5-(trifluoromethyl)-2-pyridinyl]methanol sulfate?
The canonical SMILES for [5-(trifluoromethyl)-2-pyridinyl]methanol sulfate is O=S(=O)([O-])[O-].OCc1ccc(C(F)(F)F)cn1.
What is the InChIKey of [5-(trifluoromethyl)-2-pyridinyl]methanol sulfate?
The InChIKey is ZVNAYXMBVJLVJY-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H6F3NO.H2O4S/c8-7(9,10)5-1-2-6(4-12)11-3-5;1-5(2,3)4/h1-3,12H,4H2;(H2,1,2,3,4)/p-2.
What are the key properties of [5-(trifluoromethyl)-2-pyridinyl]methanol sulfate?
[5-(trifluoromethyl)-2-pyridinyl]methanol sulfate has a molecular weight of 273.19 g/mol, XLogP of 0.25, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(trifluoromethyl)-2-pyridinyl]methanol sulfate is sourced from PubChem (CID 18983902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).