(2,2,2-trifluoro-1-pyridin-3-ylethyl) furan-2-sulfonate

C11H8F3NO4S — CID 167743029

IUPAC(2,2,2-trifluoro-1-pyridin-3-ylethyl) furan-2-sulfonate
SMILESO=S(=O)(OC(c1cccnc1)C(F)(F)F)c1ccco1
InChIInChI=1S/C11H8F3NO4S/c12-11(13,14)10(8-3-1-5-15-7-8)19-20(16,17)9-4-2-6-18-9/h1-7,10H
InChIKeyOHBGNFPWURZSGX-UHFFFAOYSA-N
MW307.25 g/mol
LogP2.68
Rot. Bonds4

About (2,2,2-trifluoro-1-pyridin-3-ylethyl) furan-2-sulfonate

(2,2,2-trifluoro-1-pyridin-3-ylethyl) furan-2-sulfonate (PubChem CID 167743029) has the molecular formula C11H8F3NO4S and a molecular weight of 307.25 g/mol. Its IUPAC name is (2,2,2-trifluoro-1-pyridin-3-ylethyl) furan-2-sulfonate.

Molecular Properties

Compound Name(2,2,2-trifluoro-1-pyridin-3-ylethyl) furan-2-sulfonate
PubChem CID167743029
Molecular FormulaC11H8F3NO4S
Molecular Weight307.25 g/mol
Exact Mass307.01
IUPAC Name(2,2,2-trifluoro-1-pyridin-3-ylethyl) furan-2-sulfonate
SMILESO=S(=O)(OC(c1cccnc1)C(F)(F)F)c1ccco1
InChIInChI=1S/C11H8F3NO4S/c12-11(13,14)10(8-3-1-5-15-7-8)19-20(16,17)9-4-2-6-18-9/h1-7,10H
InChIKeyOHBGNFPWURZSGX-UHFFFAOYSA-N
XLogP2.68
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.25
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl] furan-2-carboxylate
CID 95616020
CID 58450224
CID 58450224
1-pyridin-3-ylethyl trifluoromethanesulfonate
CID 102621653
[(1R)-2,2,2-trifluoro-1-pyridin-3-ylethyl] cyclobutanecarboxylate
CID 95616017
N-[3-(2,2,2-trifluoro-1-pyridin-3-ylethoxy)quinoxalin-2-yl]pyridine-3-sulfonamide
CID 67402942
(S)-furan-2-yl(pyridin-3-yl)methanamine
CID 51441630
2,2,2-trifluoro-N-methyl-1-pyridin-3-ylethanamine
CID 55273393
2-(2,2,2-trifluoro-1-pyridin-3-ylethoxy)quinolin-3-amine
CID 67402088
3-(2,2,2-trifluoro-1-pyridin-3-ylethoxy)-1,7-naphthyridin-2-amine
CID 150800960
(1R)-3,3,3-trifluoro-1-pyridin-3-ylpropan-1-amine
CID 103689442
N-[(1R)-2,2,2-trifluoro-1-pyridin-3-ylethyl]hydroxylamine
CID 131036778
2-(trifluoromethoxy)-N-[3-(2,2,2-trifluoro-1-pyridin-3-ylethoxy)quinoxalin-2-yl]benzenesulfonamide
CID 87386193

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoro-1-pyridin-3-ylethyl) furan-2-sulfonate?
The IUPAC name of (2,2,2-trifluoro-1-pyridin-3-ylethyl) furan-2-sulfonate (CID 167743029) is (2,2,2-trifluoro-1-pyridin-3-ylethyl) furan-2-sulfonate.
What is the SMILES notation for (2,2,2-trifluoro-1-pyridin-3-ylethyl) furan-2-sulfonate?
The canonical SMILES for (2,2,2-trifluoro-1-pyridin-3-ylethyl) furan-2-sulfonate is O=S(=O)(OC(c1cccnc1)C(F)(F)F)c1ccco1.
What is the InChIKey of (2,2,2-trifluoro-1-pyridin-3-ylethyl) furan-2-sulfonate?
The InChIKey is OHBGNFPWURZSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO4S/c12-11(13,14)10(8-3-1-5-15-7-8)19-20(16,17)9-4-2-6-18-9/h1-7,10H.
What are the key properties of (2,2,2-trifluoro-1-pyridin-3-ylethyl) furan-2-sulfonate?
(2,2,2-trifluoro-1-pyridin-3-ylethyl) furan-2-sulfonate has a molecular weight of 307.25 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoro-1-pyridin-3-ylethyl) furan-2-sulfonate is sourced from PubChem (CID 167743029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).