2-(chlorosulfonylmethyl)prop-2-enyl acetate

C6H9ClO4S — CID 44623403

IUPAC2-(chlorosulfonylmethyl)prop-2-enyl acetate
SMILESC=C(COC(C)=O)CS(=O)(=O)Cl
InChIInChI=1S/C6H9ClO4S/c1-5(3-11-6(2)8)4-12(7,9)10/h1,3-4H2,2H3
InChIKeyIDMFGKZMMGHYEG-UHFFFAOYSA-N
MW212.65 g/mol
LogP0.67
Rot. Bonds4

About 2-(chlorosulfonylmethyl)prop-2-enyl acetate

2-(chlorosulfonylmethyl)prop-2-enyl acetate (PubChem CID 44623403) has the molecular formula C6H9ClO4S and a molecular weight of 212.65 g/mol. Its IUPAC name is 2-(chlorosulfonylmethyl)prop-2-enyl acetate.

Molecular Properties

Compound Name2-(chlorosulfonylmethyl)prop-2-enyl acetate
PubChem CID44623403
Molecular FormulaC6H9ClO4S
Molecular Weight212.65 g/mol
Exact Mass211.99
IUPAC Name2-(chlorosulfonylmethyl)prop-2-enyl acetate
SMILESC=C(COC(C)=O)CS(=O)(=O)Cl
InChIInChI=1S/C6H9ClO4S/c1-5(3-11-6(2)8)4-12(7,9)10/h1,3-4H2,2H3
InChIKeyIDMFGKZMMGHYEG-UHFFFAOYSA-N
XLogP0.67
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.65
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(chlorosulfonylmethyl)prop-2-enyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(chlorosulfonylmethyl)prop-2-enyl acetate?
The IUPAC name of 2-(chlorosulfonylmethyl)prop-2-enyl acetate (CID 44623403) is 2-(chlorosulfonylmethyl)prop-2-enyl acetate.
What is the SMILES notation for 2-(chlorosulfonylmethyl)prop-2-enyl acetate?
The canonical SMILES for 2-(chlorosulfonylmethyl)prop-2-enyl acetate is C=C(COC(C)=O)CS(=O)(=O)Cl.
What is the InChIKey of 2-(chlorosulfonylmethyl)prop-2-enyl acetate?
The InChIKey is IDMFGKZMMGHYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO4S/c1-5(3-11-6(2)8)4-12(7,9)10/h1,3-4H2,2H3.
What are the key properties of 2-(chlorosulfonylmethyl)prop-2-enyl acetate?
2-(chlorosulfonylmethyl)prop-2-enyl acetate has a molecular weight of 212.65 g/mol, XLogP of 0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chlorosulfonylmethyl)prop-2-enyl acetate is sourced from PubChem (CID 44623403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).