2-(2-phenyl-1,3-dioxolan-2-yl)ethyl 1,1,2,2,3,3-hexafluoro-3-(hydroxy-methyl-oxo-piperidin-1-yl-λ6-sulfanyl)propane-1-sulfonate

C20H27F6NO7S2 — CID 123188665

IUPAC2-(2-phenyl-1,3-dioxolan-2-yl)ethyl 1,1,2,2,3,3-hexafluoro-3-(hydroxy-methyl-oxo-piperidin-1-yl-λ6-sulfanyl)propane-1-sulfonate
SMILESCS(=O)(O)(N1CCCCC1)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)OCCC1(c2ccccc2)OCCO1
InChIInChI=1S/C20H27F6NO7S2/c1-36(30,31,27-11-6-3-7-12-27)20(25,26)18(21,22)19(23,24)35(28,29)34-13-10-17(32-14-15-33-17)16-8-4-2-5-9-16/h2,4-5,8-9H,3,6-7,10-15H2,1H3,(H,30,31)
InChIKeyWJNPSAJCSLGOIX-UHFFFAOYSA-N
MW571.56 g/mol
LogP3.77
Rot. Bonds10

About 2-(2-phenyl-1,3-dioxolan-2-yl)ethyl 1,1,2,2,3,3-hexafluoro-3-(hydroxy-methyl-oxo-piperidin-1-yl-λ6-sulfanyl)propane-1-sulfonate

2-(2-phenyl-1,3-dioxolan-2-yl)ethyl 1,1,2,2,3,3-hexafluoro-3-(hydroxy-methyl-oxo-piperidin-1-yl-λ6-sulfanyl)propane-1-sulfonate (PubChem CID 123188665) has the molecular formula C20H27F6NO7S2 and a molecular weight of 571.56 g/mol. Its IUPAC name is 2-(2-phenyl-1,3-dioxolan-2-yl)ethyl 1,1,2,2,3,3-hexafluoro-3-(hydroxy-methyl-oxo-piperidin-1-yl-λ6-sulfanyl)propane-1-sulfonate.

Molecular Properties

Compound Name2-(2-phenyl-1,3-dioxolan-2-yl)ethyl 1,1,2,2,3,3-hexafluoro-3-(hydroxy-methyl-oxo-piperidin-1-yl-λ6-sulfanyl)propane-1-sulfonate
PubChem CID123188665
Molecular FormulaC20H27F6NO7S2
Molecular Weight571.56 g/mol
Exact Mass571.11
IUPAC Name2-(2-phenyl-1,3-dioxolan-2-yl)ethyl 1,1,2,2,3,3-hexafluoro-3-(hydroxy-methyl-oxo-piperidin-1-yl-λ6-sulfanyl)propane-1-sulfonate
SMILESCS(=O)(O)(N1CCCCC1)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)OCCC1(c2ccccc2)OCCO1
InChIInChI=1S/C20H27F6NO7S2/c1-36(30,31,27-11-6-3-7-12-27)20(25,26)18(21,22)19(23,24)35(28,29)34-13-10-17(32-14-15-33-17)16-8-4-2-5-9-16/h2,4-5,8-9H,3,6-7,10-15H2,1H3,(H,30,31)
InChIKeyWJNPSAJCSLGOIX-UHFFFAOYSA-N
XLogP3.77
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.56
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-phenyl-1,3-dioxolan-2-yl)ethyl 1,1,2,2,3,3-hexafluoro-3-(hydroxy-methyl-oxo-piperidin-1-yl-λ6-sulfanyl)propane-1-sulfonate?
The IUPAC name of 2-(2-phenyl-1,3-dioxolan-2-yl)ethyl 1,1,2,2,3,3-hexafluoro-3-(hydroxy-methyl-oxo-piperidin-1-yl-λ6-sulfanyl)propane-1-sulfonate (CID 123188665) is 2-(2-phenyl-1,3-dioxolan-2-yl)ethyl 1,1,2,2,3,3-hexafluoro-3-(hydroxy-methyl-oxo-piperidin-1-yl-λ6-sulfanyl)propane-1-sulfonate.
What is the SMILES notation for 2-(2-phenyl-1,3-dioxolan-2-yl)ethyl 1,1,2,2,3,3-hexafluoro-3-(hydroxy-methyl-oxo-piperidin-1-yl-λ6-sulfanyl)propane-1-sulfonate?
The canonical SMILES for 2-(2-phenyl-1,3-dioxolan-2-yl)ethyl 1,1,2,2,3,3-hexafluoro-3-(hydroxy-methyl-oxo-piperidin-1-yl-λ6-sulfanyl)propane-1-sulfonate is CS(=O)(O)(N1CCCCC1)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)OCCC1(c2ccccc2)OCCO1.
What is the InChIKey of 2-(2-phenyl-1,3-dioxolan-2-yl)ethyl 1,1,2,2,3,3-hexafluoro-3-(hydroxy-methyl-oxo-piperidin-1-yl-λ6-sulfanyl)propane-1-sulfonate?
The InChIKey is WJNPSAJCSLGOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F6NO7S2/c1-36(30,31,27-11-6-3-7-12-27)20(25,26)18(21,22)19(23,24)35(28,29)34-13-10-17(32-14-15-33-17)16-8-4-2-5-9-16/h2,4-5,8-9H,3,6-7,10-15H2,1H3,(H,30,31).
What are the key properties of 2-(2-phenyl-1,3-dioxolan-2-yl)ethyl 1,1,2,2,3,3-hexafluoro-3-(hydroxy-methyl-oxo-piperidin-1-yl-λ6-sulfanyl)propane-1-sulfonate?
2-(2-phenyl-1,3-dioxolan-2-yl)ethyl 1,1,2,2,3,3-hexafluoro-3-(hydroxy-methyl-oxo-piperidin-1-yl-λ6-sulfanyl)propane-1-sulfonate has a molecular weight of 571.56 g/mol, XLogP of 3.77, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenyl-1,3-dioxolan-2-yl)ethyl 1,1,2,2,3,3-hexafluoro-3-(hydroxy-methyl-oxo-piperidin-1-yl-λ6-sulfanyl)propane-1-sulfonate is sourced from PubChem (CID 123188665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).