1-hydroxy-4-sulfonyl-2,3,1-benzodiazaborinine

C7H5BN2O3S — CID 88787664

IUPAC1-hydroxy-4-sulfonyl-2,3,1-benzodiazaborinine
SMILESO=S(=O)=C1N=NB(O)c2ccccc21
InChIInChI=1S/C7H5BN2O3S/c11-8-6-4-2-1-3-5(6)7(9-10-8)14(12)13/h1-4,11H
InChIKeyTUQZOORQWWQACR-UHFFFAOYSA-N
MW208.01 g/mol
LogP-0.80
Rot. Bonds

About 1-hydroxy-4-sulfonyl-2,3,1-benzodiazaborinine

1-hydroxy-4-sulfonyl-2,3,1-benzodiazaborinine (PubChem CID 88787664) has the molecular formula C7H5BN2O3S and a molecular weight of 208.01 g/mol. Its IUPAC name is 1-hydroxy-4-sulfonyl-2,3,1-benzodiazaborinine.

Molecular Properties

Compound Name1-hydroxy-4-sulfonyl-2,3,1-benzodiazaborinine
PubChem CID88787664
Molecular FormulaC7H5BN2O3S
Molecular Weight208.01 g/mol
Exact Mass208.01
IUPAC Name1-hydroxy-4-sulfonyl-2,3,1-benzodiazaborinine
SMILESO=S(=O)=C1N=NB(O)c2ccccc21
InChIInChI=1S/C7H5BN2O3S/c11-8-6-4-2-1-3-5(6)7(9-10-8)14(12)13/h1-4,11H
InChIKeyTUQZOORQWWQACR-UHFFFAOYSA-N
XLogP-0.80
TPSA79.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.01
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4-sulfonyl-2,3,1-benzodiazaborinine?
The IUPAC name of 1-hydroxy-4-sulfonyl-2,3,1-benzodiazaborinine (CID 88787664) is 1-hydroxy-4-sulfonyl-2,3,1-benzodiazaborinine.
What is the SMILES notation for 1-hydroxy-4-sulfonyl-2,3,1-benzodiazaborinine?
The canonical SMILES for 1-hydroxy-4-sulfonyl-2,3,1-benzodiazaborinine is O=S(=O)=C1N=NB(O)c2ccccc21.
What is the InChIKey of 1-hydroxy-4-sulfonyl-2,3,1-benzodiazaborinine?
The InChIKey is TUQZOORQWWQACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BN2O3S/c11-8-6-4-2-1-3-5(6)7(9-10-8)14(12)13/h1-4,11H.
What are the key properties of 1-hydroxy-4-sulfonyl-2,3,1-benzodiazaborinine?
1-hydroxy-4-sulfonyl-2,3,1-benzodiazaborinine has a molecular weight of 208.01 g/mol, XLogP of -0.80, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4-sulfonyl-2,3,1-benzodiazaborinine is sourced from PubChem (CID 88787664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).