1-fluoro-5-(trifluoromethyl)-2H-pyridine-2-sulfonate

C6H4F4NO3S- — CID 154233643

IUPAC1-fluoro-5-(trifluoromethyl)-2H-pyridine-2-sulfonate
SMILESO=S(=O)([O-])C1C=CC(C(F)(F)F)=CN1F
InChIInChI=1S/C6H5F4NO3S/c7-6(8,9)4-1-2-5(11(10)3-4)15(12,13)14/h1-3,5H,(H,12,13,14)/p-1
InChIKeyOKGFYTHJCGAWHU-UHFFFAOYSA-M
MW246.16 g/mol
LogP1.06
Rot. Bonds1

About 1-fluoro-5-(trifluoromethyl)-2H-pyridine-2-sulfonate

1-fluoro-5-(trifluoromethyl)-2H-pyridine-2-sulfonate (PubChem CID 154233643) has the molecular formula C6H4F4NO3S- and a molecular weight of 246.16 g/mol. Its IUPAC name is 1-fluoro-5-(trifluoromethyl)-2H-pyridine-2-sulfonate.

Molecular Properties

Compound Name1-fluoro-5-(trifluoromethyl)-2H-pyridine-2-sulfonate
PubChem CID154233643
Molecular FormulaC6H4F4NO3S-
Molecular Weight246.16 g/mol
Exact Mass245.99
IUPAC Name1-fluoro-5-(trifluoromethyl)-2H-pyridine-2-sulfonate
SMILESO=S(=O)([O-])C1C=CC(C(F)(F)F)=CN1F
InChIInChI=1S/C6H5F4NO3S/c7-6(8,9)4-1-2-5(11(10)3-4)15(12,13)14/h1-3,5H,(H,12,13,14)/p-1
InChIKeyOKGFYTHJCGAWHU-UHFFFAOYSA-M
XLogP1.06
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.16
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-methoxy-5-(trifluoromethyl)-2H-pyridine-2-carboxylate
CID 150603743
sodium 1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane-2-sulfonate
CID 175688576
6-tert-butyl-2,5-bis(trifluoromethyl)cyclohexa-1,3-diene
CID 134486006
7-(4-methylphenyl)sulfonyl-2,3-bis(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene
CID 134869418
2,4,6-tris(trifluoromethyl)benzenesulfonate
CID 22057315
4-chloro-5-(trifluoromethyl)cyclohepta-2,4,6-triene-1-thiol
CID 143610174
6,6-dimethyl-2,5-bis(trifluoromethyl)cyclohexa-1,3-diene
CID 130437764
3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 63872528
1-methyl-2-pyridin-4-yl-6-(trifluoromethyl)-3a,7a-dihydrobenzimidazole
CID 70833318
dilithium bis(1,1,2,2,2-pentafluoroethanesulfonate)
CID 153294032
1,1,2,2,2-pentafluoroethanesulfonate
CID 22062497
2,3-dimethyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride
CID 120725488

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-5-(trifluoromethyl)-2H-pyridine-2-sulfonate?
The IUPAC name of 1-fluoro-5-(trifluoromethyl)-2H-pyridine-2-sulfonate (CID 154233643) is 1-fluoro-5-(trifluoromethyl)-2H-pyridine-2-sulfonate.
What is the SMILES notation for 1-fluoro-5-(trifluoromethyl)-2H-pyridine-2-sulfonate?
The canonical SMILES for 1-fluoro-5-(trifluoromethyl)-2H-pyridine-2-sulfonate is O=S(=O)([O-])C1C=CC(C(F)(F)F)=CN1F.
What is the InChIKey of 1-fluoro-5-(trifluoromethyl)-2H-pyridine-2-sulfonate?
The InChIKey is OKGFYTHJCGAWHU-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H5F4NO3S/c7-6(8,9)4-1-2-5(11(10)3-4)15(12,13)14/h1-3,5H,(H,12,13,14)/p-1.
What are the key properties of 1-fluoro-5-(trifluoromethyl)-2H-pyridine-2-sulfonate?
1-fluoro-5-(trifluoromethyl)-2H-pyridine-2-sulfonate has a molecular weight of 246.16 g/mol, XLogP of 1.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-5-(trifluoromethyl)-2H-pyridine-2-sulfonate is sourced from PubChem (CID 154233643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).