(2,3,4,5,6-pentafluorophenyl) 4-(diethylsulfamoyl)benzoate

C17H14F5NO4S — CID 19096174

IUPAC(2,3,4,5,6-pentafluorophenyl) 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C17H14F5NO4S/c1-3-23(4-2)28(25,26)10-7-5-9(6-8-10)17(24)27-16-14(21)12(19)11(18)13(20)15(16)22/h5-8H,3-4H2,1-2H3
InChIKeyOEKULFPCZSAUDZ-UHFFFAOYSA-N
MW423.36 g/mol
LogP3.63
Rot. Bonds6

About (2,3,4,5,6-pentafluorophenyl) 4-(diethylsulfamoyl)benzoate

(2,3,4,5,6-pentafluorophenyl) 4-(diethylsulfamoyl)benzoate (PubChem CID 19096174) has the molecular formula C17H14F5NO4S and a molecular weight of 423.36 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 4-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 4-(diethylsulfamoyl)benzoate
PubChem CID19096174
Molecular FormulaC17H14F5NO4S
Molecular Weight423.36 g/mol
Exact Mass423.06
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C17H14F5NO4S/c1-3-23(4-2)28(25,26)10-7-5-9(6-8-10)17(24)27-16-14(21)12(19)11(18)13(20)15(16)22/h5-8H,3-4H2,1-2H3
InChIKeyOEKULFPCZSAUDZ-UHFFFAOYSA-N
XLogP3.63
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.36
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,4,6-triiodophenyl) 4-(diethylsulfamoyl)benzoate
CID 4829259
[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 4-(diethylsulfamoyl)benzoate
CID 2557746
(4-benzoylphenyl) 4-(diethylsulfamoyl)benzoate
CID 2678971
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate
CID 8705344
[4-(2-methoxyethyl)phenyl] 4-(diethylsulfamoyl)benzoate
CID 8867429
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2557279
[2-(2-fluorophenyl)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 8705370
1,3-benzodioxol-5-yl 4-(diethylsulfamoyl)benzoate
CID 2669371
(4-methoxycarbonylphenyl) 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 8961276
methyl 4-[[2-[ethyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]benzoate
CID 2986721
[2-(ethylamino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2364687
(2,3,4,5,6-pentafluorophenyl) 4-azidosulfonylbenzoate
CID 77078459

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-(diethylsulfamoyl)benzoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-(diethylsulfamoyl)benzoate (CID 19096174) is (2,3,4,5,6-pentafluorophenyl) 4-(diethylsulfamoyl)benzoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 4-(diethylsulfamoyl)benzoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 4-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1ccc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 4-(diethylsulfamoyl)benzoate?
The InChIKey is OEKULFPCZSAUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F5NO4S/c1-3-23(4-2)28(25,26)10-7-5-9(6-8-10)17(24)27-16-14(21)12(19)11(18)13(20)15(16)22/h5-8H,3-4H2,1-2H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 4-(diethylsulfamoyl)benzoate?
(2,3,4,5,6-pentafluorophenyl) 4-(diethylsulfamoyl)benzoate has a molecular weight of 423.36 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 4-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 19096174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).