1,1-difluoro-3-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate

C15H16F8NO7S- — CID 140614243

IUPAC1,1-difluoro-3-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate
SMILESC=C(C(=O)OC(OCCC(F)(F)S(=O)(=O)[O-])(C(=O)N1CCCCC1)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H17F8NO7S/c1-9(14(18,19)20)10(25)31-13(15(21,22)23,11(26)24-6-3-2-4-7-24)30-8-5-12(16,17)32(27,28)29/h1-8H2,(H,27,28,29)/p-1
InChIKeyQWERNMZPPOKARB-UHFFFAOYSA-M
MW506.34 g/mol
LogP2.46
Rot. Bonds8

About 1,1-difluoro-3-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate

1,1-difluoro-3-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate (PubChem CID 140614243) has the molecular formula C15H16F8NO7S- and a molecular weight of 506.34 g/mol. Its IUPAC name is 1,1-difluoro-3-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate.

Molecular Properties

Compound Name1,1-difluoro-3-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate
PubChem CID140614243
Molecular FormulaC15H16F8NO7S-
Molecular Weight506.34 g/mol
Exact Mass506.05
IUPAC Name1,1-difluoro-3-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate
SMILESC=C(C(=O)OC(OCCC(F)(F)S(=O)(=O)[O-])(C(=O)N1CCCCC1)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H17F8NO7S/c1-9(14(18,19)20)10(25)31-13(15(21,22)23,11(26)24-6-3-2-4-7-24)30-8-5-12(16,17)32(27,28)29/h1-8H2,(H,27,28,29)/p-1
InChIKeyQWERNMZPPOKARB-UHFFFAOYSA-M
XLogP2.46
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.34
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-difluoro-3-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate?
The IUPAC name of 1,1-difluoro-3-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate (CID 140614243) is 1,1-difluoro-3-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate.
What is the SMILES notation for 1,1-difluoro-3-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate?
The canonical SMILES for 1,1-difluoro-3-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate is C=C(C(=O)OC(OCCC(F)(F)S(=O)(=O)[O-])(C(=O)N1CCCCC1)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1-difluoro-3-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate?
The InChIKey is QWERNMZPPOKARB-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H17F8NO7S/c1-9(14(18,19)20)10(25)31-13(15(21,22)23,11(26)24-6-3-2-4-7-24)30-8-5-12(16,17)32(27,28)29/h1-8H2,(H,27,28,29)/p-1.
What are the key properties of 1,1-difluoro-3-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate?
1,1-difluoro-3-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate has a molecular weight of 506.34 g/mol, XLogP of 2.46, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-3-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate is sourced from PubChem (CID 140614243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).