(2,3,4,5,6-pentafluorophenyl) 4-sulfamoylbenzoate

C13H6F5NO4S — CID 19096120

IUPAC(2,3,4,5,6-pentafluorophenyl) 4-sulfamoylbenzoate
SMILESNS(=O)(=O)c1ccc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C13H6F5NO4S/c14-7-8(15)10(17)12(11(18)9(7)16)23-13(20)5-1-3-6(4-2-5)24(19,21)22/h1-4H,(H2,19,21,22)
InChIKeyLNLHPBJXXTZBEZ-UHFFFAOYSA-N
MW367.25 g/mol
LogP2.25
Rot. Bonds3

About (2,3,4,5,6-pentafluorophenyl) 4-sulfamoylbenzoate

(2,3,4,5,6-pentafluorophenyl) 4-sulfamoylbenzoate (PubChem CID 19096120) has the molecular formula C13H6F5NO4S and a molecular weight of 367.25 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 4-sulfamoylbenzoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 4-sulfamoylbenzoate
PubChem CID19096120
Molecular FormulaC13H6F5NO4S
Molecular Weight367.25 g/mol
Exact Mass366.99
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 4-sulfamoylbenzoate
SMILESNS(=O)(=O)c1ccc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C13H6F5NO4S/c14-7-8(15)10(17)12(11(18)9(7)16)23-13(20)5-1-3-6(4-2-5)24(19,21)22/h1-4H,(H2,19,21,22)
InChIKeyLNLHPBJXXTZBEZ-UHFFFAOYSA-N
XLogP2.25
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.25
LogP ≤ 52.25
H-Bond Donors ≤ 51
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

Phenyl 4-[(dimethylamino)sulfonyl]benzoate
CID 1262705
Phenol, 2,3,4,5,6-pentafluoro-, 1-benzoate
CID 11011649
2,3,4,5,6-Pentafluoro-benzoic acid 2-(4-sulfamoyl-phenyl)-ethyl ester
CID 10834502
2,3,4,5,6-Pentafluoro-benzoic acid 4-sulfamoyl-benzyl ester
CID 11794202
Sodium benzoyloxybenzene-4-sulfonate
CID 23675113
Sodium 4-((4-(cyanoethynyl)benzoyl)oxy)-2,3,5,6-tetrafluorobenzenesulfonate
CID 101899590
Perfluorophenyl 4-fluorobenzoate
CID 53485834
3-Fluorobenzoic acid, pentafluorophenyl ester
CID 91711733
ethyl 4-(N-(2-(4-fluorophenoxy)ethyl)sulfamoyl)benzoate
CID 30867087
(2,3,5,6-Tetrafluorophenyl) benzoate
CID 101385169
2-Fluorobenzoic acid, pentafluorophenyl ester
CID 91711732
2,5-Difluorobenzoic acid, 3,5-difluophenyl ester
CID 91717066

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-sulfamoylbenzoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-sulfamoylbenzoate (CID 19096120) is (2,3,4,5,6-pentafluorophenyl) 4-sulfamoylbenzoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 4-sulfamoylbenzoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 4-sulfamoylbenzoate is NS(=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-sulfamoylbenzoate?
The InChIKey is LNLHPBJXXTZBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F5NO4S/c14-7-8(15)10(17)12(11(18)9(7)16)23-13(20)5-1-3-6(4-2-5)24(19,21)22/h1-4H,(H2,19,21,22).
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 4-sulfamoylbenzoate?
(2,3,4,5,6-pentafluorophenyl) 4-sulfamoylbenzoate has a molecular weight of 367.25 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 4-sulfamoylbenzoate is sourced from PubChem (CID 19096120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).