sulfonylmethyl acetate

C3H4O4S — CID 87630282

IUPACsulfonylmethyl acetate
SMILESCC(=O)OC=S(=O)=O
InChIInChI=1S/C3H4O4S/c1-3(4)7-2-8(5)6/h2H,1H3
InChIKeyKOTJYYOXHZWJPI-UHFFFAOYSA-N
MW136.13 g/mol
LogP-0.81
Rot. Bonds1

About sulfonylmethyl acetate

sulfonylmethyl acetate (PubChem CID 87630282) has the molecular formula C3H4O4S and a molecular weight of 136.13 g/mol. Its IUPAC name is sulfonylmethyl acetate.

Molecular Properties

Compound Namesulfonylmethyl acetate
PubChem CID87630282
Molecular FormulaC3H4O4S
Molecular Weight136.13 g/mol
Exact Mass135.98
IUPAC Namesulfonylmethyl acetate
SMILESCC(=O)OC=S(=O)=O
InChIInChI=1S/C3H4O4S/c1-3(4)7-2-8(5)6/h2H,1H3
InChIKeyKOTJYYOXHZWJPI-UHFFFAOYSA-N
XLogP-0.81
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.13
LogP ≤ 5-0.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sulfonylmethyl acetate?
The IUPAC name of sulfonylmethyl acetate (CID 87630282) is sulfonylmethyl acetate.
What is the SMILES notation for sulfonylmethyl acetate?
The canonical SMILES for sulfonylmethyl acetate is CC(=O)OC=S(=O)=O.
What is the InChIKey of sulfonylmethyl acetate?
The InChIKey is KOTJYYOXHZWJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O4S/c1-3(4)7-2-8(5)6/h2H,1H3.
What are the key properties of sulfonylmethyl acetate?
sulfonylmethyl acetate has a molecular weight of 136.13 g/mol, XLogP of -0.81, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sulfonylmethyl acetate is sourced from PubChem (CID 87630282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).