1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypentane-1-sulfonate

C17H18F10NO7S- — CID 140614532

IUPAC1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypentane-1-sulfonate
SMILESC=C(C(=O)OC(OCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)N1CCCCC1)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H19F10NO7S/c1-10(15(20,21)22)11(29)35-14(16(23,24)25,12(30)28-7-3-2-4-8-28)34-9-5-6-13(18,19)17(26,27)36(31,32)33/h1-9H2,(H,31,32,33)/p-1
InChIKeyWEUMUNJINJFZGJ-UHFFFAOYSA-M
MW570.38 g/mol
LogP3.49
Rot. Bonds10

About 1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypentane-1-sulfonate

1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypentane-1-sulfonate (PubChem CID 140614532) has the molecular formula C17H18F10NO7S- and a molecular weight of 570.38 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypentane-1-sulfonate.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypentane-1-sulfonate
PubChem CID140614532
Molecular FormulaC17H18F10NO7S-
Molecular Weight570.38 g/mol
Exact Mass570.06
IUPAC Name1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypentane-1-sulfonate
SMILESC=C(C(=O)OC(OCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)N1CCCCC1)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H19F10NO7S/c1-10(15(20,21)22)11(29)35-14(16(23,24)25,12(30)28-7-3-2-4-8-28)34-9-5-6-13(18,19)17(26,27)36(31,32)33/h1-9H2,(H,31,32,33)/p-1
InChIKeyWEUMUNJINJFZGJ-UHFFFAOYSA-M
XLogP3.49
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.38
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypentane-1-sulfonate?
The IUPAC name of 1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypentane-1-sulfonate (CID 140614532) is 1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypentane-1-sulfonate.
What is the SMILES notation for 1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypentane-1-sulfonate?
The canonical SMILES for 1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypentane-1-sulfonate is C=C(C(=O)OC(OCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)N1CCCCC1)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypentane-1-sulfonate?
The InChIKey is WEUMUNJINJFZGJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H19F10NO7S/c1-10(15(20,21)22)11(29)35-14(16(23,24)25,12(30)28-7-3-2-4-8-28)34-9-5-6-13(18,19)17(26,27)36(31,32)33/h1-9H2,(H,31,32,33)/p-1.
What are the key properties of 1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypentane-1-sulfonate?
1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypentane-1-sulfonate has a molecular weight of 570.38 g/mol, XLogP of 3.49, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypentane-1-sulfonate is sourced from PubChem (CID 140614532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).