(3,3-difluoro-1-propan-2-ylsulfonyl-2,6-dihydropyridin-4-yl) trifluoromethanesulfonate

C9H12F5NO5S2 — CID 176620615

IUPAC(3,3-difluoro-1-propan-2-ylsulfonyl-2,6-dihydropyridin-4-yl) trifluoromethanesulfonate
SMILESCC(C)S(=O)(=O)N1CC=C(OS(=O)(=O)C(F)(F)F)C(F)(F)C1
InChIInChI=1S/C9H12F5NO5S2/c1-6(2)21(16,17)15-4-3-7(8(10,11)5-15)20-22(18,19)9(12,13)14/h3,6H,4-5H2,1-2H3
InChIKeyNPDGKJBFKFIUDU-UHFFFAOYSA-N
MW373.32 g/mol
LogP1.43
Rot. Bonds4

About (3,3-difluoro-1-propan-2-ylsulfonyl-2,6-dihydropyridin-4-yl) trifluoromethanesulfonate

(3,3-difluoro-1-propan-2-ylsulfonyl-2,6-dihydropyridin-4-yl) trifluoromethanesulfonate (PubChem CID 176620615) has the molecular formula C9H12F5NO5S2 and a molecular weight of 373.32 g/mol. Its IUPAC name is (3,3-difluoro-1-propan-2-ylsulfonyl-2,6-dihydropyridin-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3,3-difluoro-1-propan-2-ylsulfonyl-2,6-dihydropyridin-4-yl) trifluoromethanesulfonate
PubChem CID176620615
Molecular FormulaC9H12F5NO5S2
Molecular Weight373.32 g/mol
Exact Mass373.01
IUPAC Name(3,3-difluoro-1-propan-2-ylsulfonyl-2,6-dihydropyridin-4-yl) trifluoromethanesulfonate
SMILESCC(C)S(=O)(=O)N1CC=C(OS(=O)(=O)C(F)(F)F)C(F)(F)C1
InChIInChI=1S/C9H12F5NO5S2/c1-6(2)21(16,17)15-4-3-7(8(10,11)5-15)20-22(18,19)9(12,13)14/h3,6H,4-5H2,1-2H3
InChIKeyNPDGKJBFKFIUDU-UHFFFAOYSA-N
XLogP1.43
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoro-1-propan-2-ylsulfonyl-2,6-dihydropyridin-4-yl) trifluoromethanesulfonate?
The IUPAC name of (3,3-difluoro-1-propan-2-ylsulfonyl-2,6-dihydropyridin-4-yl) trifluoromethanesulfonate (CID 176620615) is (3,3-difluoro-1-propan-2-ylsulfonyl-2,6-dihydropyridin-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (3,3-difluoro-1-propan-2-ylsulfonyl-2,6-dihydropyridin-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (3,3-difluoro-1-propan-2-ylsulfonyl-2,6-dihydropyridin-4-yl) trifluoromethanesulfonate is CC(C)S(=O)(=O)N1CC=C(OS(=O)(=O)C(F)(F)F)C(F)(F)C1.
What is the InChIKey of (3,3-difluoro-1-propan-2-ylsulfonyl-2,6-dihydropyridin-4-yl) trifluoromethanesulfonate?
The InChIKey is NPDGKJBFKFIUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F5NO5S2/c1-6(2)21(16,17)15-4-3-7(8(10,11)5-15)20-22(18,19)9(12,13)14/h3,6H,4-5H2,1-2H3.
What are the key properties of (3,3-difluoro-1-propan-2-ylsulfonyl-2,6-dihydropyridin-4-yl) trifluoromethanesulfonate?
(3,3-difluoro-1-propan-2-ylsulfonyl-2,6-dihydropyridin-4-yl) trifluoromethanesulfonate has a molecular weight of 373.32 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoro-1-propan-2-ylsulfonyl-2,6-dihydropyridin-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 176620615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).