ethyl 3-chlorosulfonylpropanoate

C5H9ClO4S — CID 4128467

IUPACethyl 3-chlorosulfonylpropanoate
SMILESCCOC(=O)CCS(=O)(=O)Cl
InChIInChI=1S/C5H9ClO4S/c1-2-10-5(7)3-4-11(6,8)9/h2-4H2,1H3
InChIKeyJIQDEHYHHKZBRI-UHFFFAOYSA-N
MW200.64 g/mol
LogP0.51
Rot. Bonds4

About ethyl 3-chlorosulfonylpropanoate

ethyl 3-chlorosulfonylpropanoate (PubChem CID 4128467) has the molecular formula C5H9ClO4S and a molecular weight of 200.64 g/mol. Its IUPAC name is ethyl 3-chlorosulfonylpropanoate.

Molecular Properties

Compound Nameethyl 3-chlorosulfonylpropanoate
PubChem CID4128467
Molecular FormulaC5H9ClO4S
Molecular Weight200.64 g/mol
Exact Mass199.99
IUPAC Nameethyl 3-chlorosulfonylpropanoate
SMILESCCOC(=O)CCS(=O)(=O)Cl
InChIInChI=1S/C5H9ClO4S/c1-2-10-5(7)3-4-11(6,8)9/h2-4H2,1H3
InChIKeyJIQDEHYHHKZBRI-UHFFFAOYSA-N
XLogP0.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.64
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl methanesulfonylacetate
CID 78201
Methyl 4-(chlorosulfonyl)butanoate
CID 10608119
Ethyl (chlorosulfonyl)acetate
CID 12225100
Methyl 3-(chlorosulfonyl)propanoate
CID 4962888
Sodium 3-methoxy-3-oxopropane-1-sulfonate
CID 57659405
Acetic acid 2-methanesulfonyl-ethyl ester
CID 21343406
Ethyl 3-(ethoxysulfinyl)propanoate
CID 3064500
3-(Chlorosulfonyl)propyl acetate
CID 10584211
Methyl 2-methanesulfonylpropanoate
CID 12007536
Methyl 2-(chlorosulfonyl)propanoate
CID 12225101
Ethyl 2-sulfamoylpropanoate
CID 12225114
2-(Chlorosulfonyl)ethyl acetate
CID 13139000

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chlorosulfonylpropanoate?
The IUPAC name of ethyl 3-chlorosulfonylpropanoate (CID 4128467) is ethyl 3-chlorosulfonylpropanoate.
What is the SMILES notation for ethyl 3-chlorosulfonylpropanoate?
The canonical SMILES for ethyl 3-chlorosulfonylpropanoate is CCOC(=O)CCS(=O)(=O)Cl.
What is the InChIKey of ethyl 3-chlorosulfonylpropanoate?
The InChIKey is JIQDEHYHHKZBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO4S/c1-2-10-5(7)3-4-11(6,8)9/h2-4H2,1H3.
What are the key properties of ethyl 3-chlorosulfonylpropanoate?
ethyl 3-chlorosulfonylpropanoate has a molecular weight of 200.64 g/mol, XLogP of 0.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chlorosulfonylpropanoate is sourced from PubChem (CID 4128467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).