[4-(ethylcarbamoyl)-2,3,5,6-tetrafluorophenyl] 4-fluorobenzenesulfonate

C15H10F5NO4S — CID 59102843

IUPAC[4-(ethylcarbamoyl)-2,3,5,6-tetrafluorophenyl] 4-fluorobenzenesulfonate
SMILESCCNC(=O)c1c(F)c(F)c(OS(=O)(=O)c2ccc(F)cc2)c(F)c1F
InChIInChI=1S/C15H10F5NO4S/c1-2-21-15(22)9-10(17)12(19)14(13(20)11(9)18)25-26(23,24)8-5-3-7(16)4-6-8/h3-6H,2H2,1H3,(H,21,22)
InChIKeyAMPXTKNPDCADFQ-UHFFFAOYSA-N
MW395.31 g/mol
LogP2.90
Rot. Bonds5

About [4-(ethylcarbamoyl)-2,3,5,6-tetrafluorophenyl] 4-fluorobenzenesulfonate

[4-(ethylcarbamoyl)-2,3,5,6-tetrafluorophenyl] 4-fluorobenzenesulfonate (PubChem CID 59102843) has the molecular formula C15H10F5NO4S and a molecular weight of 395.31 g/mol. Its IUPAC name is [4-(ethylcarbamoyl)-2,3,5,6-tetrafluorophenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-(ethylcarbamoyl)-2,3,5,6-tetrafluorophenyl] 4-fluorobenzenesulfonate
PubChem CID59102843
Molecular FormulaC15H10F5NO4S
Molecular Weight395.31 g/mol
Exact Mass395.03
IUPAC Name[4-(ethylcarbamoyl)-2,3,5,6-tetrafluorophenyl] 4-fluorobenzenesulfonate
SMILESCCNC(=O)c1c(F)c(F)c(OS(=O)(=O)c2ccc(F)cc2)c(F)c1F
InChIInChI=1S/C15H10F5NO4S/c1-2-21-15(22)9-10(17)12(19)14(13(20)11(9)18)25-26(23,24)8-5-3-7(16)4-6-8/h3-6H,2H2,1H3,(H,21,22)
InChIKeyAMPXTKNPDCADFQ-UHFFFAOYSA-N
XLogP2.90
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.31
LogP ≤ 52.90
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_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(ethylcarbamoyl)-2,3,5,6-tetrafluorophenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-(ethylcarbamoyl)-2,3,5,6-tetrafluorophenyl] 4-fluorobenzenesulfonate (CID 59102843) is [4-(ethylcarbamoyl)-2,3,5,6-tetrafluorophenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-(ethylcarbamoyl)-2,3,5,6-tetrafluorophenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-(ethylcarbamoyl)-2,3,5,6-tetrafluorophenyl] 4-fluorobenzenesulfonate is CCNC(=O)c1c(F)c(F)c(OS(=O)(=O)c2ccc(F)cc2)c(F)c1F.
What is the InChIKey of [4-(ethylcarbamoyl)-2,3,5,6-tetrafluorophenyl] 4-fluorobenzenesulfonate?
The InChIKey is AMPXTKNPDCADFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F5NO4S/c1-2-21-15(22)9-10(17)12(19)14(13(20)11(9)18)25-26(23,24)8-5-3-7(16)4-6-8/h3-6H,2H2,1H3,(H,21,22).
What are the key properties of [4-(ethylcarbamoyl)-2,3,5,6-tetrafluorophenyl] 4-fluorobenzenesulfonate?
[4-(ethylcarbamoyl)-2,3,5,6-tetrafluorophenyl] 4-fluorobenzenesulfonate has a molecular weight of 395.31 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(ethylcarbamoyl)-2,3,5,6-tetrafluorophenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 59102843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).