(5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) furan-2-carboxylate

C12H14F4O5S — CID 58260943

IUPAC(5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) furan-2-carboxylate
SMILESCS(=O)(=O)C(F)(F)C(F)(F)CCCCOC(=O)c1ccco1
InChIInChI=1S/C12H14F4O5S/c1-22(18,19)12(15,16)11(13,14)6-2-3-7-21-10(17)9-5-4-8-20-9/h4-5,8H,2-3,6-7H2,1H3
InChIKeyHUEZCSGYSAKJGC-UHFFFAOYSA-N
MW346.30 g/mol
LogP2.88
Rot. Bonds8

About (5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) furan-2-carboxylate

(5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) furan-2-carboxylate (PubChem CID 58260943) has the molecular formula C12H14F4O5S and a molecular weight of 346.30 g/mol. Its IUPAC name is (5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) furan-2-carboxylate.

Molecular Properties

Compound Name(5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) furan-2-carboxylate
PubChem CID58260943
Molecular FormulaC12H14F4O5S
Molecular Weight346.30 g/mol
Exact Mass346.05
IUPAC Name(5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) furan-2-carboxylate
SMILESCS(=O)(=O)C(F)(F)C(F)(F)CCCCOC(=O)c1ccco1
InChIInChI=1S/C12H14F4O5S/c1-22(18,19)12(15,16)11(13,14)6-2-3-7-21-10(17)9-5-4-8-20-9/h4-5,8H,2-3,6-7H2,1H3
InChIKeyHUEZCSGYSAKJGC-UHFFFAOYSA-N
XLogP2.88
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.30
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) furan-2-carboxylate?
The IUPAC name of (5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) furan-2-carboxylate (CID 58260943) is (5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) furan-2-carboxylate.
What is the SMILES notation for (5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) furan-2-carboxylate?
The canonical SMILES for (5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) furan-2-carboxylate is CS(=O)(=O)C(F)(F)C(F)(F)CCCCOC(=O)c1ccco1.
What is the InChIKey of (5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) furan-2-carboxylate?
The InChIKey is HUEZCSGYSAKJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F4O5S/c1-22(18,19)12(15,16)11(13,14)6-2-3-7-21-10(17)9-5-4-8-20-9/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of (5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) furan-2-carboxylate?
(5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) furan-2-carboxylate has a molecular weight of 346.30 g/mol, XLogP of 2.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) furan-2-carboxylate is sourced from PubChem (CID 58260943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).