3-(4-bromophenoxy)-1,2-benzothiazole 1,1-dioxide

C13H8BrNO3S — CID 43083206

IUPAC3-(4-bromophenoxy)-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=C(Oc2ccc(Br)cc2)c2ccccc21
InChIInChI=1S/C13H8BrNO3S/c14-9-5-7-10(8-6-9)18-13-11-3-1-2-4-12(11)19(16,17)15-13/h1-8H
InChIKeyHSPUCTUENGMTEK-UHFFFAOYSA-N
MW338.18 g/mol
LogP2.98
Rot. Bonds1

About 3-(4-bromophenoxy)-1,2-benzothiazole 1,1-dioxide

3-(4-bromophenoxy)-1,2-benzothiazole 1,1-dioxide (PubChem CID 43083206) has the molecular formula C13H8BrNO3S and a molecular weight of 338.18 g/mol. Its IUPAC name is 3-(4-bromophenoxy)-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-(4-bromophenoxy)-1,2-benzothiazole 1,1-dioxide
PubChem CID43083206
Molecular FormulaC13H8BrNO3S
Molecular Weight338.18 g/mol
Exact Mass336.94
IUPAC Name3-(4-bromophenoxy)-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=C(Oc2ccc(Br)cc2)c2ccccc21
InChIInChI=1S/C13H8BrNO3S/c14-9-5-7-10(8-6-9)18-13-11-3-1-2-4-12(11)19(16,17)15-13/h1-8H
InChIKeyHSPUCTUENGMTEK-UHFFFAOYSA-N
XLogP2.98
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.18
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Phenoxy-1,2-benzothiazole 1,1-dioxide
CID 686407
3-(4-Ethylphenoxy)-1,2-benzothiazole 1,1-dioxide
CID 689653
3-p-Tolyloxy-benzo[d]isothiazole 1,1-dioxide
CID 747902
3-(2,5-Dimethylphenoxy)-1,2-benzothiazole 1,1-dioxide
CID 706526
3-(2-Methylphenoxy)-1,2-benzothiazole 1,1-dioxide
CID 790224
1,2-Benzisothiazole, 3-(4-methoxyphenoxy)-, 1,1-dioxide
CID 14765027
3-(3-Bromophenoxy)-1,2-benzothiazole 1,1-dioxide
CID 43083207
4-Bromo-N-(phenoxy-phenyl-methylene)-benzenesulfonamide
CID 1548099
(Z)-(Phenyl N-(4-bromobenzenesulfonyl)benzenecarboximidate)
CID 5538646
3-[3-(Trifluoromethyl)phenoxy]-1,2-benzothiazole 1,1-dioxide
CID 14765032
3-(2-Bromophenoxy)-1,2-benzothiazole 1,1-dioxide
CID 43083196
3-(2-Fluorophenoxy)-1,2-benzothiazole 1,1-dioxide
CID 44623894

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenoxy)-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-(4-bromophenoxy)-1,2-benzothiazole 1,1-dioxide (CID 43083206) is 3-(4-bromophenoxy)-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-(4-bromophenoxy)-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-(4-bromophenoxy)-1,2-benzothiazole 1,1-dioxide is O=S1(=O)N=C(Oc2ccc(Br)cc2)c2ccccc21.
What is the InChIKey of 3-(4-bromophenoxy)-1,2-benzothiazole 1,1-dioxide?
The InChIKey is HSPUCTUENGMTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrNO3S/c14-9-5-7-10(8-6-9)18-13-11-3-1-2-4-12(11)19(16,17)15-13/h1-8H.
What are the key properties of 3-(4-bromophenoxy)-1,2-benzothiazole 1,1-dioxide?
3-(4-bromophenoxy)-1,2-benzothiazole 1,1-dioxide has a molecular weight of 338.18 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenoxy)-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 43083206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).