[1-(methanesulfonamido)-2-methylpropyl]boronic acid

C5H14BNO4S — CID 78107941

IUPAC[1-(methanesulfonamido)-2-methylpropyl]boronic acid
SMILESCC(C)C(NS(C)(=O)=O)B(O)O
InChIInChI=1S/C5H14BNO4S/c1-4(2)5(6(8)9)7-12(3,10)11/h4-5,7-9H,1-3H3
InChIKeyXDIKQSHKGQZOCQ-UHFFFAOYSA-N
MW195.05 g/mol
LogP-1.43
Rot. Bonds4

About [1-(methanesulfonamido)-2-methylpropyl]boronic acid

[1-(methanesulfonamido)-2-methylpropyl]boronic acid (PubChem CID 78107941) has the molecular formula C5H14BNO4S and a molecular weight of 195.05 g/mol. Its IUPAC name is [1-(methanesulfonamido)-2-methylpropyl]boronic acid.

Molecular Properties

Compound Name[1-(methanesulfonamido)-2-methylpropyl]boronic acid
PubChem CID78107941
Molecular FormulaC5H14BNO4S
Molecular Weight195.05 g/mol
Exact Mass195.07
IUPAC Name[1-(methanesulfonamido)-2-methylpropyl]boronic acid
SMILESCC(C)C(NS(C)(=O)=O)B(O)O
InChIInChI=1S/C5H14BNO4S/c1-4(2)5(6(8)9)7-12(3,10)11/h4-5,7-9H,1-3H3
InChIKeyXDIKQSHKGQZOCQ-UHFFFAOYSA-N
XLogP-1.43
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.05
LogP ≤ 5-1.43
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 [1-(methanesulfonamido)-2-methylpropyl]boronic acid?
The IUPAC name of [1-(methanesulfonamido)-2-methylpropyl]boronic acid (CID 78107941) is [1-(methanesulfonamido)-2-methylpropyl]boronic acid.
What is the SMILES notation for [1-(methanesulfonamido)-2-methylpropyl]boronic acid?
The canonical SMILES for [1-(methanesulfonamido)-2-methylpropyl]boronic acid is CC(C)C(NS(C)(=O)=O)B(O)O.
What is the InChIKey of [1-(methanesulfonamido)-2-methylpropyl]boronic acid?
The InChIKey is XDIKQSHKGQZOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H14BNO4S/c1-4(2)5(6(8)9)7-12(3,10)11/h4-5,7-9H,1-3H3.
What are the key properties of [1-(methanesulfonamido)-2-methylpropyl]boronic acid?
[1-(methanesulfonamido)-2-methylpropyl]boronic acid has a molecular weight of 195.05 g/mol, XLogP of -1.43, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(methanesulfonamido)-2-methylpropyl]boronic acid is sourced from PubChem (CID 78107941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).