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

C13H4F5N3O4S — CID 77078459

IUPAC(2,3,4,5,6-pentafluorophenyl) 4-azidosulfonylbenzoate
SMILES[N-]=[N+]=NS(=O)(=O)c1ccc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C13H4F5N3O4S/c14-7-8(15)10(17)12(11(18)9(7)16)25-13(22)5-1-3-6(4-2-5)26(23,24)21-20-19/h1-4H
InChIKeyCMKZHNRDAKTESB-UHFFFAOYSA-N
MW393.25 g/mol
LogP3.60
Rot. Bonds4

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

(2,3,4,5,6-pentafluorophenyl) 4-azidosulfonylbenzoate (PubChem CID 77078459) has the molecular formula C13H4F5N3O4S and a molecular weight of 393.25 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 4-azidosulfonylbenzoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 4-azidosulfonylbenzoate
PubChem CID77078459
Molecular FormulaC13H4F5N3O4S
Molecular Weight393.25 g/mol
Exact Mass392.98
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 4-azidosulfonylbenzoate
SMILES[N-]=[N+]=NS(=O)(=O)c1ccc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C13H4F5N3O4S/c14-7-8(15)10(17)12(11(18)9(7)16)25-13(22)5-1-3-6(4-2-5)26(23,24)21-20-19/h1-4H
InChIKeyCMKZHNRDAKTESB-UHFFFAOYSA-N
XLogP3.60
TPSA109.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.25
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

sodium 4-azidosulfonylbenzoate
CID 24767650
(2,3,4,5,6-pentafluorophenyl) 4-(diethylsulfamoyl)benzoate
CID 19096174
ethane;(2,3,4,5,6-pentafluorophenyl) 4-hydroxybenzoate
CID 143222867
(2,3,4,5,6-pentafluorophenyl) 4-ethynylbenzoate
CID 50936844
N-diazo-4-methylbenzenesulfonamide
CID 13661
N-diazo-4-methylsulfonylbenzenesulfonamide
CID 43286601
(2,3,4,5,6-pentafluorophenyl) 4-(bromomethyl)benzoate
CID 86091811
(2,3,4,5,6-pentafluorophenyl) 4-[hydroxy(diphenyl)methyl]benzoate
CID 89011726
2-(4-azidosulfonylphenoxy)acetic acid
CID 23039786
(2,3,4,5,6-pentafluorophenyl) 4-(nitrooxymethyl)benzoate
CID 11660547
4-(4-butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 58364160
4-(4-ethenylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 58363921

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-azidosulfonylbenzoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-azidosulfonylbenzoate (CID 77078459) is (2,3,4,5,6-pentafluorophenyl) 4-azidosulfonylbenzoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 4-azidosulfonylbenzoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 4-azidosulfonylbenzoate is [N-]=[N+]=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-azidosulfonylbenzoate?
The InChIKey is CMKZHNRDAKTESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4F5N3O4S/c14-7-8(15)10(17)12(11(18)9(7)16)25-13(22)5-1-3-6(4-2-5)26(23,24)21-20-19/h1-4H.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 4-azidosulfonylbenzoate?
(2,3,4,5,6-pentafluorophenyl) 4-azidosulfonylbenzoate has a molecular weight of 393.25 g/mol, XLogP of 3.60, 4 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-azidosulfonylbenzoate is sourced from PubChem (CID 77078459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).