4-(4-benzylpiperidin-1-yl)sulfonyl-2,3,5,6-tetrafluorobenzenesulfonic acid

C18H17F4NO5S2 — CID 21138806

IUPAC4-(4-benzylpiperidin-1-yl)sulfonyl-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESO=S(=O)(O)c1c(F)c(F)c(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c(F)c1F
InChIInChI=1S/C18H17F4NO5S2/c19-13-15(21)18(30(26,27)28)16(22)14(20)17(13)29(24,25)23-8-6-12(7-9-23)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,26,27,28)
InChIKeyWUPCZJJDUXLMDO-UHFFFAOYSA-N
MW467.46 g/mol
LogP3.13
Rot. Bonds5

About 4-(4-benzylpiperidin-1-yl)sulfonyl-2,3,5,6-tetrafluorobenzenesulfonic acid

4-(4-benzylpiperidin-1-yl)sulfonyl-2,3,5,6-tetrafluorobenzenesulfonic acid (PubChem CID 21138806) has the molecular formula C18H17F4NO5S2 and a molecular weight of 467.46 g/mol. Its IUPAC name is 4-(4-benzylpiperidin-1-yl)sulfonyl-2,3,5,6-tetrafluorobenzenesulfonic acid.

Molecular Properties

Compound Name4-(4-benzylpiperidin-1-yl)sulfonyl-2,3,5,6-tetrafluorobenzenesulfonic acid
PubChem CID21138806
Molecular FormulaC18H17F4NO5S2
Molecular Weight467.46 g/mol
Exact Mass467.05
IUPAC Name4-(4-benzylpiperidin-1-yl)sulfonyl-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESO=S(=O)(O)c1c(F)c(F)c(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c(F)c1F
InChIInChI=1S/C18H17F4NO5S2/c19-13-15(21)18(30(26,27)28)16(22)14(20)17(13)29(24,25)23-8-6-12(7-9-23)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,26,27,28)
InChIKeyWUPCZJJDUXLMDO-UHFFFAOYSA-N
XLogP3.13
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.46
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_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 4-(4-benzylpiperidin-1-yl)sulfonyl-2,3,5,6-tetrafluorobenzenesulfonic acid?
The IUPAC name of 4-(4-benzylpiperidin-1-yl)sulfonyl-2,3,5,6-tetrafluorobenzenesulfonic acid (CID 21138806) is 4-(4-benzylpiperidin-1-yl)sulfonyl-2,3,5,6-tetrafluorobenzenesulfonic acid.
What is the SMILES notation for 4-(4-benzylpiperidin-1-yl)sulfonyl-2,3,5,6-tetrafluorobenzenesulfonic acid?
The canonical SMILES for 4-(4-benzylpiperidin-1-yl)sulfonyl-2,3,5,6-tetrafluorobenzenesulfonic acid is O=S(=O)(O)c1c(F)c(F)c(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c(F)c1F.
What is the InChIKey of 4-(4-benzylpiperidin-1-yl)sulfonyl-2,3,5,6-tetrafluorobenzenesulfonic acid?
The InChIKey is WUPCZJJDUXLMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4NO5S2/c19-13-15(21)18(30(26,27)28)16(22)14(20)17(13)29(24,25)23-8-6-12(7-9-23)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,26,27,28).
What are the key properties of 4-(4-benzylpiperidin-1-yl)sulfonyl-2,3,5,6-tetrafluorobenzenesulfonic acid?
4-(4-benzylpiperidin-1-yl)sulfonyl-2,3,5,6-tetrafluorobenzenesulfonic acid has a molecular weight of 467.46 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperidin-1-yl)sulfonyl-2,3,5,6-tetrafluorobenzenesulfonic acid is sourced from PubChem (CID 21138806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).