1,1,1,3,3,3-hexafluoropropan-2-yl 6-fluorosulfanylpyridine-3-carboxylate

C9H4F7NO2S — CID 166736558

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 6-fluorosulfanylpyridine-3-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)c1ccc(SF)nc1
InChIInChI=1S/C9H4F7NO2S/c10-8(11,12)7(9(13,14)15)19-6(18)4-1-2-5(20-16)17-3-4/h1-3,7H
InChIKeyWDKQNIZTYYPJHQ-UHFFFAOYSA-N
MW323.19 g/mol
LogP3.71
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoropropan-2-yl 6-fluorosulfanylpyridine-3-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 6-fluorosulfanylpyridine-3-carboxylate (PubChem CID 166736558) has the molecular formula C9H4F7NO2S and a molecular weight of 323.19 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 6-fluorosulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 6-fluorosulfanylpyridine-3-carboxylate
PubChem CID166736558
Molecular FormulaC9H4F7NO2S
Molecular Weight323.19 g/mol
Exact Mass322.99
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 6-fluorosulfanylpyridine-3-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)c1ccc(SF)nc1
InChIInChI=1S/C9H4F7NO2S/c10-8(11,12)7(9(13,14)15)19-6(18)4-1-2-5(20-16)17-3-4/h1-3,7H
InChIKeyWDKQNIZTYYPJHQ-UHFFFAOYSA-N
XLogP3.71
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 6-fluorosulfanylpyridine-3-carboxylate with MolForge

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Related Compounds

[5-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2-pyridinyl]-trimethylazanium;trifluoromethanesulfonate
CID 135367222
[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium
CID 164728210
(4-acetylphenyl)-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-phenylsulfanium
CID 164747687
[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium
CID 164746718
methyl 6-tert-butylsulfanylpyridine-3-carboxylate
CID 102546899
methyl 6-methylsulfanylpyridine-3-carboxylate
CID 901959
1,1,3,3,3-pentafluoro-2-(4-fluorobenzoyl)oxypropane-1-sulfonic acid
CID 129070728
2-(4-chlorobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 129070567
1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]benzoate
CID 154171146
[(2S)-1,1,1-trifluoropropan-2-yl] 4-[4-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonylphenyl]benzoate
CID 170081064
ethyl 6-(2-fluorophenyl)sulfanylpyridine-3-carboxylate
CID 103613543
ethyl 6-(3-methoxy-2-methyl-3-oxopropyl)sulfanylpyridine-3-carboxylate
CID 66116248

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 6-fluorosulfanylpyridine-3-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 6-fluorosulfanylpyridine-3-carboxylate (CID 166736558) is 1,1,1,3,3,3-hexafluoropropan-2-yl 6-fluorosulfanylpyridine-3-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 6-fluorosulfanylpyridine-3-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 6-fluorosulfanylpyridine-3-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)c1ccc(SF)nc1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 6-fluorosulfanylpyridine-3-carboxylate?
The InChIKey is WDKQNIZTYYPJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F7NO2S/c10-8(11,12)7(9(13,14)15)19-6(18)4-1-2-5(20-16)17-3-4/h1-3,7H.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 6-fluorosulfanylpyridine-3-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 6-fluorosulfanylpyridine-3-carboxylate has a molecular weight of 323.19 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 6-fluorosulfanylpyridine-3-carboxylate is sourced from PubChem (CID 166736558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).