1-(methanesulfonamido)ethylboronic acid

C3H10BNO4S — CID 78107939

IUPAC1-(methanesulfonamido)ethylboronic acid
SMILESCC(NS(C)(=O)=O)B(O)O
InChIInChI=1S/C3H10BNO4S/c1-3(4(6)7)5-10(2,8)9/h3,5-7H,1-2H3
InChIKeyLBALBDULCPLUSS-UHFFFAOYSA-N
MW166.99 g/mol
LogP-2.06
Rot. Bonds3

About 1-(methanesulfonamido)ethylboronic acid

1-(methanesulfonamido)ethylboronic acid (PubChem CID 78107939) has the molecular formula C3H10BNO4S and a molecular weight of 166.99 g/mol. Its IUPAC name is 1-(methanesulfonamido)ethylboronic acid.

Molecular Properties

Compound Name1-(methanesulfonamido)ethylboronic acid
PubChem CID78107939
Molecular FormulaC3H10BNO4S
Molecular Weight166.99 g/mol
Exact Mass167.04
IUPAC Name1-(methanesulfonamido)ethylboronic acid
SMILESCC(NS(C)(=O)=O)B(O)O
InChIInChI=1S/C3H10BNO4S/c1-3(4(6)7)5-10(2,8)9/h3,5-7H,1-2H3
InChIKeyLBALBDULCPLUSS-UHFFFAOYSA-N
XLogP-2.06
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.99
LogP ≤ 5-2.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Trihydroxy{(1s)-1-[(Methylsulfonyl)amino]ethyl}borate(1-)
CID 71660627
[(1R)-1-(methanesulfonamido)ethyl]boronic acid
CID 71549454
[(1R)-1-(methanesulfonamido)-2-methylpropyl]boronic acid
CID 71549456
[1-(Methanesulfonamido)-2-methylpropyl]boronic acid
CID 78107941
Ethoxy-[1-(methanesulfonamido)ethyl]borinic acid
CID 123779918
1-(Methanesulfonamido)propan-2-ylboronic acid
CID 173688067
[(3R)-3-(methanesulfonamido)butan-2-yl]boronic acid
CID 173863359

Frequently Asked Questions

What is the IUPAC name of 1-(methanesulfonamido)ethylboronic acid?
The IUPAC name of 1-(methanesulfonamido)ethylboronic acid (CID 78107939) is 1-(methanesulfonamido)ethylboronic acid.
What is the SMILES notation for 1-(methanesulfonamido)ethylboronic acid?
The canonical SMILES for 1-(methanesulfonamido)ethylboronic acid is CC(NS(C)(=O)=O)B(O)O.
What is the InChIKey of 1-(methanesulfonamido)ethylboronic acid?
The InChIKey is LBALBDULCPLUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H10BNO4S/c1-3(4(6)7)5-10(2,8)9/h3,5-7H,1-2H3.
What are the key properties of 1-(methanesulfonamido)ethylboronic acid?
1-(methanesulfonamido)ethylboronic acid has a molecular weight of 166.99 g/mol, XLogP of -2.06, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methanesulfonamido)ethylboronic acid is sourced from PubChem (CID 78107939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).