2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanesulfonic acid

C9H11BO5S — CID 86702803

IUPAC2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanesulfonic acid
SMILESO=S(=O)(O)CCc1ccc2c(c1)B(O)OC2
InChIInChI=1S/C9H11BO5S/c11-10-9-5-7(3-4-16(12,13)14)1-2-8(9)6-15-10/h1-2,5,11H,3-4,6H2,(H,12,13,14)
InChIKeyVCACMVFIBUXSRB-UHFFFAOYSA-N
MW242.06 g/mol
LogP-0.67
Rot. Bonds3

About 2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanesulfonic acid

2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanesulfonic acid (PubChem CID 86702803) has the molecular formula C9H11BO5S and a molecular weight of 242.06 g/mol. Its IUPAC name is 2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanesulfonic acid.

Molecular Properties

Compound Name2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanesulfonic acid
PubChem CID86702803
Molecular FormulaC9H11BO5S
Molecular Weight242.06 g/mol
Exact Mass242.04
IUPAC Name2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanesulfonic acid
SMILESO=S(=O)(O)CCc1ccc2c(c1)B(O)OC2
InChIInChI=1S/C9H11BO5S/c11-10-9-5-7(3-4-16(12,13)14)1-2-8(9)6-15-10/h1-2,5,11H,3-4,6H2,(H,12,13,14)
InChIKeyVCACMVFIBUXSRB-UHFFFAOYSA-N
XLogP-0.67
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.06
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propan-2-one
CID 58404079
3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-phenylpropan-1-one
CID 57387598
1-hydroxy-6-[(2,4,6-trimethylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole
CID 58413829
N-cyclopropylsulfonyl-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide
CID 171357234
3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]pyridine
CID 159013939
N-(benzenesulfonyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide
CID 171350170
1-(2,6-difluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone
CID 58404253
1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylphenyl]propan-2-one
CID 58413752
1-hydroxy-6-[(4-methoxy-3-methylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole
CID 58413776
4-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]butan-2-one
CID 58343983
carbon dioxide;1-hydroxy-6-[(4-methyl-2-propylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole
CID 123958905
6-(benzenesulfonyl)-1-hydroxy-3H-2,1-benzoxaborole
CID 54580236

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanesulfonic acid?
The IUPAC name of 2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanesulfonic acid (CID 86702803) is 2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanesulfonic acid.
What is the SMILES notation for 2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanesulfonic acid?
The canonical SMILES for 2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanesulfonic acid is O=S(=O)(O)CCc1ccc2c(c1)B(O)OC2.
What is the InChIKey of 2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanesulfonic acid?
The InChIKey is VCACMVFIBUXSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BO5S/c11-10-9-5-7(3-4-16(12,13)14)1-2-8(9)6-15-10/h1-2,5,11H,3-4,6H2,(H,12,13,14).
What are the key properties of 2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanesulfonic acid?
2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanesulfonic acid has a molecular weight of 242.06 g/mol, XLogP of -0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanesulfonic acid is sourced from PubChem (CID 86702803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).