(4-propan-2-yl-2-sulfamoylphenyl)boronic acid

C9H14BNO4S — CID 68648266

IUPAC(4-propan-2-yl-2-sulfamoylphenyl)boronic acid
SMILESCC(C)c1ccc(B(O)O)c(S(N)(=O)=O)c1
InChIInChI=1S/C9H14BNO4S/c1-6(2)7-3-4-8(10(12)13)9(5-7)16(11,14)15/h3-6,12-13H,1-2H3,(H2,11,14,15)
InChIKeyWGSIUWOLEYKMFN-UHFFFAOYSA-N
MW243.09 g/mol
LogP-0.86
Rot. Bonds3

About (4-propan-2-yl-2-sulfamoylphenyl)boronic acid

(4-propan-2-yl-2-sulfamoylphenyl)boronic acid (PubChem CID 68648266) has the molecular formula C9H14BNO4S and a molecular weight of 243.09 g/mol. Its IUPAC name is (4-propan-2-yl-2-sulfamoylphenyl)boronic acid.

Molecular Properties

Compound Name(4-propan-2-yl-2-sulfamoylphenyl)boronic acid
PubChem CID68648266
Molecular FormulaC9H14BNO4S
Molecular Weight243.09 g/mol
Exact Mass243.07
IUPAC Name(4-propan-2-yl-2-sulfamoylphenyl)boronic acid
SMILESCC(C)c1ccc(B(O)O)c(S(N)(=O)=O)c1
InChIInChI=1S/C9H14BNO4S/c1-6(2)7-3-4-8(10(12)13)9(5-7)16(11,14)15/h3-6,12-13H,1-2H3,(H2,11,14,15)
InChIKeyWGSIUWOLEYKMFN-UHFFFAOYSA-N
XLogP-0.86
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.09
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (4-propan-2-yl-2-sulfamoylphenyl)boronic acid?
The IUPAC name of (4-propan-2-yl-2-sulfamoylphenyl)boronic acid (CID 68648266) is (4-propan-2-yl-2-sulfamoylphenyl)boronic acid.
What is the SMILES notation for (4-propan-2-yl-2-sulfamoylphenyl)boronic acid?
The canonical SMILES for (4-propan-2-yl-2-sulfamoylphenyl)boronic acid is CC(C)c1ccc(B(O)O)c(S(N)(=O)=O)c1.
What is the InChIKey of (4-propan-2-yl-2-sulfamoylphenyl)boronic acid?
The InChIKey is WGSIUWOLEYKMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BNO4S/c1-6(2)7-3-4-8(10(12)13)9(5-7)16(11,14)15/h3-6,12-13H,1-2H3,(H2,11,14,15).
What are the key properties of (4-propan-2-yl-2-sulfamoylphenyl)boronic acid?
(4-propan-2-yl-2-sulfamoylphenyl)boronic acid has a molecular weight of 243.09 g/mol, XLogP of -0.86, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-yl-2-sulfamoylphenyl)boronic acid is sourced from PubChem (CID 68648266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).