2-ethenylsulfonylbutanal

C6H10O3S — CID 173386551

IUPAC2-ethenylsulfonylbutanal
SMILESC=CS(=O)(=O)C(C=O)CC
InChIInChI=1S/C6H10O3S/c1-3-6(5-7)10(8,9)4-2/h4-6H,2-3H2,1H3
InChIKeySXLUCVDVIROEMF-UHFFFAOYSA-N
MW162.21 g/mol
LogP0.52
Rot. Bonds4

About 2-ethenylsulfonylbutanal

2-ethenylsulfonylbutanal (PubChem CID 173386551) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is 2-ethenylsulfonylbutanal.

Molecular Properties

Compound Name2-ethenylsulfonylbutanal
PubChem CID173386551
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Name2-ethenylsulfonylbutanal
SMILESC=CS(=O)(=O)C(C=O)CC
InChIInChI=1S/C6H10O3S/c1-3-6(5-7)10(8,9)4-2/h4-6H,2-3H2,1H3
InChIKeySXLUCVDVIROEMF-UHFFFAOYSA-N
XLogP0.52
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethenylsulfonylbutanal?
The IUPAC name of 2-ethenylsulfonylbutanal (CID 173386551) is 2-ethenylsulfonylbutanal.
What is the SMILES notation for 2-ethenylsulfonylbutanal?
The canonical SMILES for 2-ethenylsulfonylbutanal is C=CS(=O)(=O)C(C=O)CC.
What is the InChIKey of 2-ethenylsulfonylbutanal?
The InChIKey is SXLUCVDVIROEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S/c1-3-6(5-7)10(8,9)4-2/h4-6H,2-3H2,1H3.
What are the key properties of 2-ethenylsulfonylbutanal?
2-ethenylsulfonylbutanal has a molecular weight of 162.21 g/mol, XLogP of 0.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenylsulfonylbutanal is sourced from PubChem (CID 173386551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).