ethenyl 4-chlorosulfonylbutanoate

C6H9ClO4S — CID 170444807

IUPACethenyl 4-chlorosulfonylbutanoate
SMILESC=COC(=O)CCCS(=O)(=O)Cl
InChIInChI=1S/C6H9ClO4S/c1-2-11-6(8)4-3-5-12(7,9)10/h2H,1,3-5H2
InChIKeyFYNQVRDLHOALDV-UHFFFAOYSA-N
MW212.65 g/mol
LogP1.02
Rot. Bonds5

About ethenyl 4-chlorosulfonylbutanoate

ethenyl 4-chlorosulfonylbutanoate (PubChem CID 170444807) has the molecular formula C6H9ClO4S and a molecular weight of 212.65 g/mol. Its IUPAC name is ethenyl 4-chlorosulfonylbutanoate.

Molecular Properties

Compound Nameethenyl 4-chlorosulfonylbutanoate
PubChem CID170444807
Molecular FormulaC6H9ClO4S
Molecular Weight212.65 g/mol
Exact Mass211.99
IUPAC Nameethenyl 4-chlorosulfonylbutanoate
SMILESC=COC(=O)CCCS(=O)(=O)Cl
InChIInChI=1S/C6H9ClO4S/c1-2-11-6(8)4-3-5-12(7,9)10/h2H,1,3-5H2
InChIKeyFYNQVRDLHOALDV-UHFFFAOYSA-N
XLogP1.02
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.65
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenyl 4-chlorosulfonylbutanoate?
The IUPAC name of ethenyl 4-chlorosulfonylbutanoate (CID 170444807) is ethenyl 4-chlorosulfonylbutanoate.
What is the SMILES notation for ethenyl 4-chlorosulfonylbutanoate?
The canonical SMILES for ethenyl 4-chlorosulfonylbutanoate is C=COC(=O)CCCS(=O)(=O)Cl.
What is the InChIKey of ethenyl 4-chlorosulfonylbutanoate?
The InChIKey is FYNQVRDLHOALDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO4S/c1-2-11-6(8)4-3-5-12(7,9)10/h2H,1,3-5H2.
What are the key properties of ethenyl 4-chlorosulfonylbutanoate?
ethenyl 4-chlorosulfonylbutanoate has a molecular weight of 212.65 g/mol, XLogP of 1.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 4-chlorosulfonylbutanoate is sourced from PubChem (CID 170444807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).