2-propylsulfonylethylboronic acid

C5H13BO4S — CID 106731489

IUPAC2-propylsulfonylethylboronic acid
SMILESCCCS(=O)(=O)CCB(O)O
InChIInChI=1S/C5H13BO4S/c1-2-4-11(9,10)5-3-6(7)8/h7-8H,2-5H2,1H3
InChIKeyHALXYCWSXNHOHY-UHFFFAOYSA-N
MW180.03 g/mol
LogP-0.72
Rot. Bonds5

About 2-propylsulfonylethylboronic acid

2-propylsulfonylethylboronic acid (PubChem CID 106731489) has the molecular formula C5H13BO4S and a molecular weight of 180.03 g/mol. Its IUPAC name is 2-propylsulfonylethylboronic acid.

Molecular Properties

Compound Name2-propylsulfonylethylboronic acid
PubChem CID106731489
Molecular FormulaC5H13BO4S
Molecular Weight180.03 g/mol
Exact Mass180.06
IUPAC Name2-propylsulfonylethylboronic acid
SMILESCCCS(=O)(=O)CCB(O)O
InChIInChI=1S/C5H13BO4S/c1-2-4-11(9,10)5-3-6(7)8/h7-8H,2-5H2,1H3
InChIKeyHALXYCWSXNHOHY-UHFFFAOYSA-N
XLogP-0.72
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.03
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-propylsulfonylpropane
CID 11709
2-propylsulfonylethanamine;hydrochloride
CID 87608994
N-(2-propylsulfonylethyl)acetamide
CID 142065321
6-propylsulfonylhexan-3-one
CID 106727029
trifluoro(2-propylsulfonylethyl)boranuide
CID 106731494
4-butylsulfonylbutan-1-ol
CID 12943305
propyl 2-propylsulfonylethyl carbonate
CID 22979584
1-amino-4-propylsulfonylbutan-2-ol
CID 106734192
3,3-bis(bromomethyl)-1-propylsulfonylpentane
CID 106734917
2-[2-(2-propylsulfonylethoxy)ethoxy]ethanol
CID 58517140
sodium 2-propylsulfonylacetate
CID 88750537
3-[ethyl(2-propylsulfonylethyl)amino]propan-1-ol
CID 103714098

Frequently Asked Questions

What is the IUPAC name of 2-propylsulfonylethylboronic acid?
The IUPAC name of 2-propylsulfonylethylboronic acid (CID 106731489) is 2-propylsulfonylethylboronic acid.
What is the SMILES notation for 2-propylsulfonylethylboronic acid?
The canonical SMILES for 2-propylsulfonylethylboronic acid is CCCS(=O)(=O)CCB(O)O.
What is the InChIKey of 2-propylsulfonylethylboronic acid?
The InChIKey is HALXYCWSXNHOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13BO4S/c1-2-4-11(9,10)5-3-6(7)8/h7-8H,2-5H2,1H3.
What are the key properties of 2-propylsulfonylethylboronic acid?
2-propylsulfonylethylboronic acid has a molecular weight of 180.03 g/mol, XLogP of -0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylsulfonylethylboronic acid is sourced from PubChem (CID 106731489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).