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

C11H16BNO7S — CID 151739771

IUPAC[4-(methylsulfonylcarbamoyl)-3-propan-2-yloxyphenoxy]boronic acid
SMILESCC(C)Oc1cc(OB(O)O)ccc1C(=O)NS(C)(=O)=O
InChIInChI=1S/C11H16BNO7S/c1-7(2)19-10-6-8(20-12(15)16)4-5-9(10)11(14)13-21(3,17)18/h4-7,15-16H,1-3H3,(H,13,14)
InChIKeyRMHAXORNYCQTQQ-UHFFFAOYSA-N
MW317.13 g/mol
LogP-0.49
Rot. Bonds6

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

[4-(methylsulfonylcarbamoyl)-3-propan-2-yloxyphenoxy]boronic acid (PubChem CID 151739771) has the molecular formula C11H16BNO7S and a molecular weight of 317.13 g/mol. Its IUPAC name is [4-(methylsulfonylcarbamoyl)-3-propan-2-yloxyphenoxy]boronic acid.

Molecular Properties

Compound Name[4-(methylsulfonylcarbamoyl)-3-propan-2-yloxyphenoxy]boronic acid
PubChem CID151739771
Molecular FormulaC11H16BNO7S
Molecular Weight317.13 g/mol
Exact Mass317.07
IUPAC Name[4-(methylsulfonylcarbamoyl)-3-propan-2-yloxyphenoxy]boronic acid
SMILESCC(C)Oc1cc(OB(O)O)ccc1C(=O)NS(C)(=O)=O
InChIInChI=1S/C11H16BNO7S/c1-7(2)19-10-6-8(20-12(15)16)4-5-9(10)11(14)13-21(3,17)18/h4-7,15-16H,1-3H3,(H,13,14)
InChIKeyRMHAXORNYCQTQQ-UHFFFAOYSA-N
XLogP-0.49
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.13
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-yloxyphenoxy]boronic acid?
The IUPAC name of [4-(methylsulfonylcarbamoyl)-3-propan-2-yloxyphenoxy]boronic acid (CID 151739771) is [4-(methylsulfonylcarbamoyl)-3-propan-2-yloxyphenoxy]boronic acid.
What is the SMILES notation for [4-(methylsulfonylcarbamoyl)-3-propan-2-yloxyphenoxy]boronic acid?
The canonical SMILES for [4-(methylsulfonylcarbamoyl)-3-propan-2-yloxyphenoxy]boronic acid is CC(C)Oc1cc(OB(O)O)ccc1C(=O)NS(C)(=O)=O.
What is the InChIKey of [4-(methylsulfonylcarbamoyl)-3-propan-2-yloxyphenoxy]boronic acid?
The InChIKey is RMHAXORNYCQTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BNO7S/c1-7(2)19-10-6-8(20-12(15)16)4-5-9(10)11(14)13-21(3,17)18/h4-7,15-16H,1-3H3,(H,13,14).
What are the key properties of [4-(methylsulfonylcarbamoyl)-3-propan-2-yloxyphenoxy]boronic acid?
[4-(methylsulfonylcarbamoyl)-3-propan-2-yloxyphenoxy]boronic acid has a molecular weight of 317.13 g/mol, XLogP of -0.49, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylsulfonylcarbamoyl)-3-propan-2-yloxyphenoxy]boronic acid is sourced from PubChem (CID 151739771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).