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

C14H11NO3S — CID 747902

IUPAC3-(4-methylphenoxy)-1,2-benzothiazole 1,1-dioxide
SMILESCc1ccc(OC2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C14H11NO3S/c1-10-6-8-11(9-7-10)18-14-12-4-2-3-5-13(12)19(16,17)15-14/h2-9H,1H3
InChIKeyFLSDHBCPSJYIRP-UHFFFAOYSA-N
MW273.31 g/mol
LogP2.52
Rot. Bonds1

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

3-(4-methylphenoxy)-1,2-benzothiazole 1,1-dioxide (PubChem CID 747902) has the molecular formula C14H11NO3S and a molecular weight of 273.31 g/mol. Its IUPAC name is 3-(4-methylphenoxy)-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-(4-methylphenoxy)-1,2-benzothiazole 1,1-dioxide
PubChem CID747902
Molecular FormulaC14H11NO3S
Molecular Weight273.31 g/mol
Exact Mass273.05
IUPAC Name3-(4-methylphenoxy)-1,2-benzothiazole 1,1-dioxide
SMILESCc1ccc(OC2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C14H11NO3S/c1-10-6-8-11(9-7-10)18-14-12-4-2-3-5-13(12)19(16,17)15-14/h2-9H,1H3
InChIKeyFLSDHBCPSJYIRP-UHFFFAOYSA-N
XLogP2.52
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-Methoxybenzylidene)-4-methylbenzenesulfonamide
CID 5706325
3-Phenoxy-1,2-benzothiazole 1,1-dioxide
CID 686407
3-(4-Ethylphenoxy)-1,2-benzisothiazole 1,1-dioxide
CID 689653
3-(2,5-Dimethylphenoxy)-1,2-benzothiazole 1,1-dioxide
CID 706526
3-(2-Methylphenoxy)-1,2-benzothiazole 1,1-dioxide
CID 790224
N'-(4-Methoxybenzylidene)benzenesulfonohydrazide
CID 6908543
3-(2-Methoxyphenoxy)-1,2-benzothiazole 1,1-dioxide
CID 652675
3-(2-Chlorophenoxy)-1,2-benzothiazole 1,1-dioxide
CID 2221732
1,2-Benzisothiazole, 3-(4-methoxyphenoxy)-, 1,1-dioxide
CID 14765027
N-[(4-Methoxyphenyl)methylidene]-4-methylbenzene-1-sulfonamide
CID 766935
3-[3,5-Bis(trifluoromethyl)phenoxy]-1,2-benzothiazole 1,1-dioxide
CID 164625291
4-methoxyphenyl N-(phenylsulfonyl)benzenecarboximidoate
CID 5508183

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenoxy)-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-(4-methylphenoxy)-1,2-benzothiazole 1,1-dioxide (CID 747902) is 3-(4-methylphenoxy)-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-(4-methylphenoxy)-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-(4-methylphenoxy)-1,2-benzothiazole 1,1-dioxide is Cc1ccc(OC2=NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of 3-(4-methylphenoxy)-1,2-benzothiazole 1,1-dioxide?
The InChIKey is FLSDHBCPSJYIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO3S/c1-10-6-8-11(9-7-10)18-14-12-4-2-3-5-13(12)19(16,17)15-14/h2-9H,1H3.
What are the key properties of 3-(4-methylphenoxy)-1,2-benzothiazole 1,1-dioxide?
3-(4-methylphenoxy)-1,2-benzothiazole 1,1-dioxide has a molecular weight of 273.31 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenoxy)-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 747902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).