[4-(methylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]boronic acid

C11H16BNO6S — CID 69103532

IUPAC[4-(methylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]boronic acid
SMILESCC(C)Oc1cc(B(O)O)ccc1C(=O)NS(C)(=O)=O
InChIInChI=1S/C11H16BNO6S/c1-7(2)19-10-6-8(12(15)16)4-5-9(10)11(14)13-20(3,17)18/h4-7,15-16H,1-3H3,(H,13,14)
InChIKeyMHDMXRMOVJCERM-UHFFFAOYSA-N
MW301.13 g/mol
LogP-1.16
Rot. Bonds5

About [4-(methylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]boronic acid

[4-(methylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]boronic acid (PubChem CID 69103532) has the molecular formula C11H16BNO6S and a molecular weight of 301.13 g/mol. Its IUPAC name is [4-(methylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]boronic acid.

Molecular Properties

Compound Name[4-(methylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]boronic acid
PubChem CID69103532
Molecular FormulaC11H16BNO6S
Molecular Weight301.13 g/mol
Exact Mass301.08
IUPAC Name[4-(methylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]boronic acid
SMILESCC(C)Oc1cc(B(O)O)ccc1C(=O)NS(C)(=O)=O
InChIInChI=1S/C11H16BNO6S/c1-7(2)19-10-6-8(12(15)16)4-5-9(10)11(14)13-20(3,17)18/h4-7,15-16H,1-3H3,(H,13,14)
InChIKeyMHDMXRMOVJCERM-UHFFFAOYSA-N
XLogP-1.16
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.13
LogP ≤ 5-1.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(methylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]boronic acid?
The IUPAC name of [4-(methylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]boronic acid (CID 69103532) is [4-(methylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]boronic acid.
What is the SMILES notation for [4-(methylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]boronic acid?
The canonical SMILES for [4-(methylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]boronic acid is CC(C)Oc1cc(B(O)O)ccc1C(=O)NS(C)(=O)=O.
What is the InChIKey of [4-(methylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]boronic acid?
The InChIKey is MHDMXRMOVJCERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BNO6S/c1-7(2)19-10-6-8(12(15)16)4-5-9(10)11(14)13-20(3,17)18/h4-7,15-16H,1-3H3,(H,13,14).
What are the key properties of [4-(methylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]boronic acid?
[4-(methylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]boronic acid has a molecular weight of 301.13 g/mol, XLogP of -1.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]boronic acid is sourced from PubChem (CID 69103532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).