(3-cyclohexyloxy-4-sulfamoylphenyl)boronic acid

C12H18BNO5S — CID 67097987

IUPAC(3-cyclohexyloxy-4-sulfamoylphenyl)boronic acid
SMILESNS(=O)(=O)c1ccc(B(O)O)cc1OC1CCCCC1
InChIInChI=1S/C12H18BNO5S/c14-20(17,18)12-7-6-9(13(15)16)8-11(12)19-10-4-2-1-3-5-10/h6-8,10,15-16H,1-5H2,(H2,14,17,18)
InChIKeyKAECFWLUVLIQLM-UHFFFAOYSA-N
MW299.16 g/mol
LogP-0.27
Rot. Bonds4

About (3-cyclohexyloxy-4-sulfamoylphenyl)boronic acid

(3-cyclohexyloxy-4-sulfamoylphenyl)boronic acid (PubChem CID 67097987) has the molecular formula C12H18BNO5S and a molecular weight of 299.16 g/mol. Its IUPAC name is (3-cyclohexyloxy-4-sulfamoylphenyl)boronic acid.

Molecular Properties

Compound Name(3-cyclohexyloxy-4-sulfamoylphenyl)boronic acid
PubChem CID67097987
Molecular FormulaC12H18BNO5S
Molecular Weight299.16 g/mol
Exact Mass299.10
IUPAC Name(3-cyclohexyloxy-4-sulfamoylphenyl)boronic acid
SMILESNS(=O)(=O)c1ccc(B(O)O)cc1OC1CCCCC1
InChIInChI=1S/C12H18BNO5S/c14-20(17,18)12-7-6-9(13(15)16)8-11(12)19-10-4-2-1-3-5-10/h6-8,10,15-16H,1-5H2,(H2,14,17,18)
InChIKeyKAECFWLUVLIQLM-UHFFFAOYSA-N
XLogP-0.27
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-cyclohexyloxy-4-sulfamoylphenyl)boronic acid?
The IUPAC name of (3-cyclohexyloxy-4-sulfamoylphenyl)boronic acid (CID 67097987) is (3-cyclohexyloxy-4-sulfamoylphenyl)boronic acid.
What is the SMILES notation for (3-cyclohexyloxy-4-sulfamoylphenyl)boronic acid?
The canonical SMILES for (3-cyclohexyloxy-4-sulfamoylphenyl)boronic acid is NS(=O)(=O)c1ccc(B(O)O)cc1OC1CCCCC1.
What is the InChIKey of (3-cyclohexyloxy-4-sulfamoylphenyl)boronic acid?
The InChIKey is KAECFWLUVLIQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BNO5S/c14-20(17,18)12-7-6-9(13(15)16)8-11(12)19-10-4-2-1-3-5-10/h6-8,10,15-16H,1-5H2,(H2,14,17,18).
What are the key properties of (3-cyclohexyloxy-4-sulfamoylphenyl)boronic acid?
(3-cyclohexyloxy-4-sulfamoylphenyl)boronic acid has a molecular weight of 299.16 g/mol, XLogP of -0.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclohexyloxy-4-sulfamoylphenyl)boronic acid is sourced from PubChem (CID 67097987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).