3-phenoxy-1,2-benzothiazole 1,1-dioxide

C13H9NO3S — CID 686407

IUPAC3-phenoxy-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=C(Oc2ccccc2)c2ccccc21
InChIInChI=1S/C13H9NO3S/c15-18(16)12-9-5-4-8-11(12)13(14-18)17-10-6-2-1-3-7-10/h1-9H
InChIKeyMWLKWMSDUGSEMC-UHFFFAOYSA-N
MW259.29 g/mol
LogP2.21
Rot. Bonds1

About 3-phenoxy-1,2-benzothiazole 1,1-dioxide

3-phenoxy-1,2-benzothiazole 1,1-dioxide (PubChem CID 686407) has the molecular formula C13H9NO3S and a molecular weight of 259.29 g/mol. Its IUPAC name is 3-phenoxy-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-phenoxy-1,2-benzothiazole 1,1-dioxide
PubChem CID686407
Molecular FormulaC13H9NO3S
Molecular Weight259.29 g/mol
Exact Mass259.03
IUPAC Name3-phenoxy-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=C(Oc2ccccc2)c2ccccc21
InChIInChI=1S/C13H9NO3S/c15-18(16)12-9-5-4-8-11(12)13(14-18)17-10-6-2-1-3-7-10/h1-9H
InChIKeyMWLKWMSDUGSEMC-UHFFFAOYSA-N
XLogP2.21
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-phenoxy-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-phenoxy-1,2-benzothiazole 1,1-dioxide (CID 686407) is 3-phenoxy-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-phenoxy-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-phenoxy-1,2-benzothiazole 1,1-dioxide is O=S1(=O)N=C(Oc2ccccc2)c2ccccc21.
What is the InChIKey of 3-phenoxy-1,2-benzothiazole 1,1-dioxide?
The InChIKey is MWLKWMSDUGSEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3S/c15-18(16)12-9-5-4-8-11(12)13(14-18)17-10-6-2-1-3-7-10/h1-9H.
What are the key properties of 3-phenoxy-1,2-benzothiazole 1,1-dioxide?
3-phenoxy-1,2-benzothiazole 1,1-dioxide has a molecular weight of 259.29 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxy-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 686407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).