(3-sulfanylphenoxy)boronic acid

C6H7BO3S — CID 91513491

IUPAC(3-sulfanylphenoxy)boronic acid
SMILESOB(O)Oc1cccc(S)c1
InChIInChI=1S/C6H7BO3S/c8-7(9)10-5-2-1-3-6(11)4-5/h1-4,8-9,11H
InChIKeyYKJJCKZZNRVHGT-UHFFFAOYSA-N
MW170.00 g/mol
LogP0.32
Rot. Bonds2

About (3-sulfanylphenoxy)boronic acid

(3-sulfanylphenoxy)boronic acid (PubChem CID 91513491) has the molecular formula C6H7BO3S and a molecular weight of 170.00 g/mol. Its IUPAC name is (3-sulfanylphenoxy)boronic acid.

Molecular Properties

Compound Name(3-sulfanylphenoxy)boronic acid
PubChem CID91513491
Molecular FormulaC6H7BO3S
Molecular Weight170.00 g/mol
Exact Mass170.02
IUPAC Name(3-sulfanylphenoxy)boronic acid
SMILESOB(O)Oc1cccc(S)c1
InChIInChI=1S/C6H7BO3S/c8-7(9)10-5-2-1-3-6(11)4-5/h1-4,8-9,11H
InChIKeyYKJJCKZZNRVHGT-UHFFFAOYSA-N
XLogP0.32
TPSA49.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.00
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-sulfanylphenoxy)boronic acid?
The IUPAC name of (3-sulfanylphenoxy)boronic acid (CID 91513491) is (3-sulfanylphenoxy)boronic acid.
What is the SMILES notation for (3-sulfanylphenoxy)boronic acid?
The canonical SMILES for (3-sulfanylphenoxy)boronic acid is OB(O)Oc1cccc(S)c1.
What is the InChIKey of (3-sulfanylphenoxy)boronic acid?
The InChIKey is YKJJCKZZNRVHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BO3S/c8-7(9)10-5-2-1-3-6(11)4-5/h1-4,8-9,11H.
What are the key properties of (3-sulfanylphenoxy)boronic acid?
(3-sulfanylphenoxy)boronic acid has a molecular weight of 170.00 g/mol, XLogP of 0.32, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-sulfanylphenoxy)boronic acid is sourced from PubChem (CID 91513491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).