ethyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)furo[3,2-c]pyridine-2-carboxylate

C14H8F9NO6S — CID 86619542

IUPACethyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)furo[3,2-c]pyridine-2-carboxylate
SMILESCCOC(=O)c1oc2ccncc2c1OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H8F9NO6S/c1-2-28-10(25)9-8(6-5-24-4-3-7(6)29-9)30-31(26,27)14(22,23)12(17,18)11(15,16)13(19,20)21/h3-5H,2H2,1H3
InChIKeyKTLADQLSXYYOMO-UHFFFAOYSA-N
MW489.27 g/mol
LogP4.14
Rot. Bonds7

About ethyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)furo[3,2-c]pyridine-2-carboxylate

ethyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)furo[3,2-c]pyridine-2-carboxylate (PubChem CID 86619542) has the molecular formula C14H8F9NO6S and a molecular weight of 489.27 g/mol. Its IUPAC name is ethyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)furo[3,2-c]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)furo[3,2-c]pyridine-2-carboxylate
PubChem CID86619542
Molecular FormulaC14H8F9NO6S
Molecular Weight489.27 g/mol
Exact Mass488.99
IUPAC Nameethyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)furo[3,2-c]pyridine-2-carboxylate
SMILESCCOC(=O)c1oc2ccncc2c1OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H8F9NO6S/c1-2-28-10(25)9-8(6-5-24-4-3-7(6)29-9)30-31(26,27)14(22,23)12(17,18)11(15,16)13(19,20)21/h3-5H,2H2,1H3
InChIKeyKTLADQLSXYYOMO-UHFFFAOYSA-N
XLogP4.14
TPSA95.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.27
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)furo[3,2-c]pyridine-2-carboxylate?
The IUPAC name of ethyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)furo[3,2-c]pyridine-2-carboxylate (CID 86619542) is ethyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)furo[3,2-c]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)furo[3,2-c]pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)furo[3,2-c]pyridine-2-carboxylate is CCOC(=O)c1oc2ccncc2c1OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)furo[3,2-c]pyridine-2-carboxylate?
The InChIKey is KTLADQLSXYYOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F9NO6S/c1-2-28-10(25)9-8(6-5-24-4-3-7(6)29-9)30-31(26,27)14(22,23)12(17,18)11(15,16)13(19,20)21/h3-5H,2H2,1H3.
What are the key properties of ethyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)furo[3,2-c]pyridine-2-carboxylate?
ethyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)furo[3,2-c]pyridine-2-carboxylate has a molecular weight of 489.27 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)furo[3,2-c]pyridine-2-carboxylate is sourced from PubChem (CID 86619542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).