2-(Toluene-4-sulfonyl)-2H-benzo(D)(1,2,3)diazaborinin-1-OL

C14H13BN2O3S — CID 481709

IUPAC1-hydroxy-2-(4-methylphenyl)sulfonyl-2,3,1-benzodiazaborinine
SMILESB1(C2=CC=CC=C2C=NN1S(=O)(=O)C3=CC=C(C=C3)C)O
InChIInChI=1S/C14H13BN2O3S/c1-11-6-8-13(9-7-11)21(19,20)17-15(18)14-5-3-2-4-12(14)10-16-17/h2-10,18H,1H3
InChIKeyUQIDNSKBUXCODH-UHFFFAOYSA-N
MW300.10 g/mol
LogP—
Rot. Bonds2

About 2-(Toluene-4-sulfonyl)-2H-benzo(D)(1,2,3)diazaborinin-1-OL

2-(Toluene-4-sulfonyl)-2H-benzo(D)(1,2,3)diazaborinin-1-OL (PubChem CID 481709) has the molecular formula C14H13BN2O3S and a molecular weight of 300.10 g/mol. Its IUPAC name is 1-hydroxy-2-(4-methylphenyl)sulfonyl-2,3,1-benzodiazaborinine.

Molecular Properties

Compound Name2-(Toluene-4-sulfonyl)-2H-benzo(D)(1,2,3)diazaborinin-1-OL
PubChem CID481709
Molecular FormulaC14H13BN2O3S
Molecular Weight300.10 g/mol
Exact Mass300.07
IUPAC Name1-hydroxy-2-(4-methylphenyl)sulfonyl-2,3,1-benzodiazaborinine
SMILESB1(C2=CC=CC=C2C=NN1S(=O)(=O)C3=CC=C(C=C3)C)O
InChIInChI=1S/C14H13BN2O3S/c1-11-6-8-13(9-7-11)21(19,20)17-15(18)14-5-3-2-4-12(14)10-16-17/h2-10,18H,1H3
InChIKeyUQIDNSKBUXCODH-UHFFFAOYSA-N
XLogP—
TPSA78.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity497

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Benzaldehyde p-Toluenesulfonylhydrazone
CID 5368186
Benzenesulfonic acid, benzylidenehydrazide
CID 6863031
N-Benzylidenebenzenesulfonamide
CID 555202
N-Benzylidene-4-methylbenzensulfonamide
CID 2755668
N-(4-Methylbenzylidene)-4-methylbenzenesulfonamide
CID 9581574
Benzenesulfonamide, N-(phenylmethylene)-
CID 9602006
4-methyl-N'-(3-phenyl-2-propen-1-ylidene)benzenesulfonohydrazide
CID 5372747
N,4-dimethyl-N'-[(1E)-(4-methylphenyl)methylene]benzenesulfonohydrazide
CID 9645309
Cinnamaldehyde tosylhydrazone
CID 5901776
N-(4-Fluorobenzylidene)-4-methylbenzenesulfonamide
CID 9581544
P-Tolualdehyde P-tosylhydrazone
CID 5340781
N'-Benzylidene-4-methylbenzene-1-sulfonohydrazide
CID 277551

Frequently Asked Questions

What is the IUPAC name of 2-(Toluene-4-sulfonyl)-2H-benzo(D)(1,2,3)diazaborinin-1-OL?
The IUPAC name of 2-(Toluene-4-sulfonyl)-2H-benzo(D)(1,2,3)diazaborinin-1-OL (CID 481709) is 1-hydroxy-2-(4-methylphenyl)sulfonyl-2,3,1-benzodiazaborinine.
What is the SMILES notation for 2-(Toluene-4-sulfonyl)-2H-benzo(D)(1,2,3)diazaborinin-1-OL?
The canonical SMILES for 2-(Toluene-4-sulfonyl)-2H-benzo(D)(1,2,3)diazaborinin-1-OL is B1(C2=CC=CC=C2C=NN1S(=O)(=O)C3=CC=C(C=C3)C)O.
What is the InChIKey of 2-(Toluene-4-sulfonyl)-2H-benzo(D)(1,2,3)diazaborinin-1-OL?
The InChIKey is UQIDNSKBUXCODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BN2O3S/c1-11-6-8-13(9-7-11)21(19,20)17-15(18)14-5-3-2-4-12(14)10-16-17/h2-10,18H,1H3.
What are the key properties of 2-(Toluene-4-sulfonyl)-2H-benzo(D)(1,2,3)diazaborinin-1-OL?
2-(Toluene-4-sulfonyl)-2H-benzo(D)(1,2,3)diazaborinin-1-OL has a molecular weight of 300.10 g/mol, XLogP of not available, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(Toluene-4-sulfonyl)-2H-benzo(D)(1,2,3)diazaborinin-1-OL is sourced from PubChem (CID 481709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).