2-(2-chlorophenyl)-3-hydroperoxy-3H-1,2-benzothiazole 1,1-dioxide

C13H10ClNO4S — CID 43835495

IUPAC2-(2-chlorophenyl)-3-hydroperoxy-3H-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)c2ccccc2C(OO)N1c1ccccc1Cl
InChIInChI=1S/C13H10ClNO4S/c14-10-6-2-3-7-11(10)15-13(19-16)9-5-1-4-8-12(9)20(15,17)18/h1-8,13,16H
InChIKeyOHPYSPJNQDNDOQ-UHFFFAOYSA-N
MW311.75 g/mol
LogP3.04
Rot. Bonds2

About 2-(2-chlorophenyl)-3-hydroperoxy-3H-1,2-benzothiazole 1,1-dioxide

2-(2-chlorophenyl)-3-hydroperoxy-3H-1,2-benzothiazole 1,1-dioxide (PubChem CID 43835495) has the molecular formula C13H10ClNO4S and a molecular weight of 311.75 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-3-hydroperoxy-3H-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name2-(2-chlorophenyl)-3-hydroperoxy-3H-1,2-benzothiazole 1,1-dioxide
PubChem CID43835495
Molecular FormulaC13H10ClNO4S
Molecular Weight311.75 g/mol
Exact Mass311.00
IUPAC Name2-(2-chlorophenyl)-3-hydroperoxy-3H-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)c2ccccc2C(OO)N1c1ccccc1Cl
InChIInChI=1S/C13H10ClNO4S/c14-10-6-2-3-7-11(10)15-13(19-16)9-5-1-4-8-12(9)20(15,17)18/h1-8,13,16H
InChIKeyOHPYSPJNQDNDOQ-UHFFFAOYSA-N
XLogP3.04
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.75
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(3-chloro-2-methylphenyl)-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxylate
CID 91386292
2-(2,6-dichlorophenyl)-3-hydroperoxy-4,5-diphenyl-3H-1,2-thiazole 1,1-dioxide
CID 46901691
2-[2-(4-chlorophenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
CID 59613842
11-chloro-6-(2-methoxyethoxymethyl)-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide
CID 10937476
4-chloro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazole-3-carboxylic acid
CID 59613865
(3R)-1-(2-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 97013871
4-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)phenol
CID 510585
2-[1,1-dioxo-2-(2,3,4-trifluorooxyphenyl)-3H-1,2-benzothiazol-3-yl]acetic acid
CID 140557857
2-(2-chlorophenyl)-4-(3,5-dimethoxyphenyl)-1λ6,2-benzothiazine 1,1-dioxide
CID 139894673
azane;11-chloro-6-methyl-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide;6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-ol
CID 159333867
1-(2-chlorophenyl)azetidin-3-ol
CID 170732975
1-(2-chlorophenyl)pyrrole-2,5-diol
CID 54181433

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-3-hydroperoxy-3H-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 2-(2-chlorophenyl)-3-hydroperoxy-3H-1,2-benzothiazole 1,1-dioxide (CID 43835495) is 2-(2-chlorophenyl)-3-hydroperoxy-3H-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 2-(2-chlorophenyl)-3-hydroperoxy-3H-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 2-(2-chlorophenyl)-3-hydroperoxy-3H-1,2-benzothiazole 1,1-dioxide is O=S1(=O)c2ccccc2C(OO)N1c1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenyl)-3-hydroperoxy-3H-1,2-benzothiazole 1,1-dioxide?
The InChIKey is OHPYSPJNQDNDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO4S/c14-10-6-2-3-7-11(10)15-13(19-16)9-5-1-4-8-12(9)20(15,17)18/h1-8,13,16H.
What are the key properties of 2-(2-chlorophenyl)-3-hydroperoxy-3H-1,2-benzothiazole 1,1-dioxide?
2-(2-chlorophenyl)-3-hydroperoxy-3H-1,2-benzothiazole 1,1-dioxide has a molecular weight of 311.75 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-3-hydroperoxy-3H-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 43835495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).