1,1,2,2,3,3-hexafluoro-3-[4-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonate

C16H20F6NO9S2- — CID 58364075

IUPAC1,1,2,2,3,3-hexafluoro-3-[4-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonate
SMILESC=C(C)C(=O)OCCCOC(=O)C1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])CC1
InChIInChI=1S/C16H21F6NO9S2/c1-10(2)12(24)31-8-3-9-32-13(25)11-4-6-23(7-5-11)33(26,27)15(19,20)14(17,18)16(21,22)34(28,29)30/h11H,1,3-9H2,2H3,(H,28,29,30)/p-1
InChIKeyTUCVAZWVDIVENS-UHFFFAOYSA-M
MW548.46 g/mol
LogP1.45
Rot. Bonds11

About 1,1,2,2,3,3-hexafluoro-3-[4-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonate

1,1,2,2,3,3-hexafluoro-3-[4-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonate (PubChem CID 58364075) has the molecular formula C16H20F6NO9S2- and a molecular weight of 548.46 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-[4-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonate.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-[4-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonate
PubChem CID58364075
Molecular FormulaC16H20F6NO9S2-
Molecular Weight548.46 g/mol
Exact Mass548.05
IUPAC Name1,1,2,2,3,3-hexafluoro-3-[4-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonate
SMILESC=C(C)C(=O)OCCCOC(=O)C1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])CC1
InChIInChI=1S/C16H21F6NO9S2/c1-10(2)12(24)31-8-3-9-32-13(25)11-4-6-23(7-5-11)33(26,27)15(19,20)14(17,18)16(21,22)34(28,29)30/h11H,1,3-9H2,2H3,(H,28,29,30)/p-1
InChIKeyTUCVAZWVDIVENS-UHFFFAOYSA-M
XLogP1.45
TPSA147.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.46
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

Analyze 1,1,2,2,3,3-hexafluoro-3-[4-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[4-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonate?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[4-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonate (CID 58364075) is 1,1,2,2,3,3-hexafluoro-3-[4-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonate.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-[4-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonate?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-[4-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonate is C=C(C)C(=O)OCCCOC(=O)C1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])CC1.
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-3-[4-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonate?
The InChIKey is TUCVAZWVDIVENS-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H21F6NO9S2/c1-10(2)12(24)31-8-3-9-32-13(25)11-4-6-23(7-5-11)33(26,27)15(19,20)14(17,18)16(21,22)34(28,29)30/h11H,1,3-9H2,2H3,(H,28,29,30)/p-1.
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-[4-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonate?
1,1,2,2,3,3-hexafluoro-3-[4-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonate has a molecular weight of 548.46 g/mol, XLogP of 1.45, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-3-[4-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonate is sourced from PubChem (CID 58364075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).