phenoxy(sulfanyloxy)borinic acid

C6H7BO3S — CID 140957802

IUPACphenoxy(sulfanyloxy)borinic acid
SMILESOB(OS)Oc1ccccc1
InChIInChI=1S/C6H7BO3S/c8-7(10-11)9-6-4-2-1-3-5-6/h1-5,8,11H
InChIKeyLGAPEHNYZUPJTN-UHFFFAOYSA-N
MW170.00 g/mol
LogP0.90
Rot. Bonds3

About phenoxy(sulfanyloxy)borinic acid

phenoxy(sulfanyloxy)borinic acid (PubChem CID 140957802) has the molecular formula C6H7BO3S and a molecular weight of 170.00 g/mol. Its IUPAC name is phenoxy(sulfanyloxy)borinic acid.

Molecular Properties

Compound Namephenoxy(sulfanyloxy)borinic acid
PubChem CID140957802
Molecular FormulaC6H7BO3S
Molecular Weight170.00 g/mol
Exact Mass170.02
IUPAC Namephenoxy(sulfanyloxy)borinic acid
SMILESOB(OS)Oc1ccccc1
InChIInChI=1S/C6H7BO3S/c8-7(10-11)9-6-4-2-1-3-5-6/h1-5,8,11H
InChIKeyLGAPEHNYZUPJTN-UHFFFAOYSA-N
XLogP0.90
TPSA38.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.00
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenoxy(sulfanyloxy)borinic acid?
The IUPAC name of phenoxy(sulfanyloxy)borinic acid (CID 140957802) is phenoxy(sulfanyloxy)borinic acid.
What is the SMILES notation for phenoxy(sulfanyloxy)borinic acid?
The canonical SMILES for phenoxy(sulfanyloxy)borinic acid is OB(OS)Oc1ccccc1.
What is the InChIKey of phenoxy(sulfanyloxy)borinic acid?
The InChIKey is LGAPEHNYZUPJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BO3S/c8-7(10-11)9-6-4-2-1-3-5-6/h1-5,8,11H.
What are the key properties of phenoxy(sulfanyloxy)borinic acid?
phenoxy(sulfanyloxy)borinic acid has a molecular weight of 170.00 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenoxy(sulfanyloxy)borinic acid is sourced from PubChem (CID 140957802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).