1-hydroxy-6-(sulfinatoamino)-3H-2,1-benzoxaborole

C7H7BNO4S- — CID 70902172

IUPAC1-hydroxy-6-(sulfinatoamino)-3H-2,1-benzoxaborole
SMILESO=S([O-])Nc1ccc2c(c1)B(O)OC2
InChIInChI=1S/C7H8BNO4S/c10-8-7-3-6(9-14(11)12)2-1-5(7)4-13-8/h1-3,9-10H,4H2,(H,11,12)/p-1
InChIKeyVKLPQQSWIITEKC-UHFFFAOYSA-M
MW212.01 g/mol
LogP-0.89
Rot. Bonds2

About 1-hydroxy-6-(sulfinatoamino)-3H-2,1-benzoxaborole

1-hydroxy-6-(sulfinatoamino)-3H-2,1-benzoxaborole (PubChem CID 70902172) has the molecular formula C7H7BNO4S- and a molecular weight of 212.01 g/mol. Its IUPAC name is 1-hydroxy-6-(sulfinatoamino)-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name1-hydroxy-6-(sulfinatoamino)-3H-2,1-benzoxaborole
PubChem CID70902172
Molecular FormulaC7H7BNO4S-
Molecular Weight212.01 g/mol
Exact Mass212.02
IUPAC Name1-hydroxy-6-(sulfinatoamino)-3H-2,1-benzoxaborole
SMILESO=S([O-])Nc1ccc2c(c1)B(O)OC2
InChIInChI=1S/C7H8BNO4S/c10-8-7-3-6(9-14(11)12)2-1-5(7)4-13-8/h1-3,9-10H,4H2,(H,11,12)/p-1
InChIKeyVKLPQQSWIITEKC-UHFFFAOYSA-M
XLogP-0.89
TPSA81.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.01
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-6-(sulfinatoamino)-3H-2,1-benzoxaborole?
The IUPAC name of 1-hydroxy-6-(sulfinatoamino)-3H-2,1-benzoxaborole (CID 70902172) is 1-hydroxy-6-(sulfinatoamino)-3H-2,1-benzoxaborole.
What is the SMILES notation for 1-hydroxy-6-(sulfinatoamino)-3H-2,1-benzoxaborole?
The canonical SMILES for 1-hydroxy-6-(sulfinatoamino)-3H-2,1-benzoxaborole is O=S([O-])Nc1ccc2c(c1)B(O)OC2.
What is the InChIKey of 1-hydroxy-6-(sulfinatoamino)-3H-2,1-benzoxaborole?
The InChIKey is VKLPQQSWIITEKC-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8BNO4S/c10-8-7-3-6(9-14(11)12)2-1-5(7)4-13-8/h1-3,9-10H,4H2,(H,11,12)/p-1.
What are the key properties of 1-hydroxy-6-(sulfinatoamino)-3H-2,1-benzoxaborole?
1-hydroxy-6-(sulfinatoamino)-3H-2,1-benzoxaborole has a molecular weight of 212.01 g/mol, XLogP of -0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-6-(sulfinatoamino)-3H-2,1-benzoxaborole is sourced from PubChem (CID 70902172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).