3-(2,3,4,5,6-pentafluorophenoxy)-1,2-benzothiazole 1,1-dioxide

C13H4F5NO3S — CID 71319120

IUPAC3-(2,3,4,5,6-pentafluorophenoxy)-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=C(Oc2c(F)c(F)c(F)c(F)c2F)c2ccccc21
InChIInChI=1S/C13H4F5NO3S/c14-7-8(15)10(17)12(11(18)9(7)16)22-13-5-3-1-2-4-6(5)23(20,21)19-13/h1-4H
InChIKeyYDBTZOOFIPGGBL-UHFFFAOYSA-N
MW349.24 g/mol
LogP2.91
Rot. Bonds1

About 3-(2,3,4,5,6-pentafluorophenoxy)-1,2-benzothiazole 1,1-dioxide

3-(2,3,4,5,6-pentafluorophenoxy)-1,2-benzothiazole 1,1-dioxide (PubChem CID 71319120) has the molecular formula C13H4F5NO3S and a molecular weight of 349.24 g/mol. Its IUPAC name is 3-(2,3,4,5,6-pentafluorophenoxy)-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-(2,3,4,5,6-pentafluorophenoxy)-1,2-benzothiazole 1,1-dioxide
PubChem CID71319120
Molecular FormulaC13H4F5NO3S
Molecular Weight349.24 g/mol
Exact Mass348.98
IUPAC Name3-(2,3,4,5,6-pentafluorophenoxy)-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=C(Oc2c(F)c(F)c(F)c(F)c2F)c2ccccc21
InChIInChI=1S/C13H4F5NO3S/c14-7-8(15)10(17)12(11(18)9(7)16)22-13-5-3-1-2-4-6(5)23(20,21)19-13/h1-4H
InChIKeyYDBTZOOFIPGGBL-UHFFFAOYSA-N
XLogP2.91
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.24
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4,5,6-pentafluorophenoxy)-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-(2,3,4,5,6-pentafluorophenoxy)-1,2-benzothiazole 1,1-dioxide (CID 71319120) is 3-(2,3,4,5,6-pentafluorophenoxy)-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-(2,3,4,5,6-pentafluorophenoxy)-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-(2,3,4,5,6-pentafluorophenoxy)-1,2-benzothiazole 1,1-dioxide is O=S1(=O)N=C(Oc2c(F)c(F)c(F)c(F)c2F)c2ccccc21.
What is the InChIKey of 3-(2,3,4,5,6-pentafluorophenoxy)-1,2-benzothiazole 1,1-dioxide?
The InChIKey is YDBTZOOFIPGGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4F5NO3S/c14-7-8(15)10(17)12(11(18)9(7)16)22-13-5-3-1-2-4-6(5)23(20,21)19-13/h1-4H.
What are the key properties of 3-(2,3,4,5,6-pentafluorophenoxy)-1,2-benzothiazole 1,1-dioxide?
3-(2,3,4,5,6-pentafluorophenoxy)-1,2-benzothiazole 1,1-dioxide has a molecular weight of 349.24 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4,5,6-pentafluorophenoxy)-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 71319120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).