methyl 2-chlorosulfonylacetate

C3H5ClO4S — CID 11435213

IUPACmethyl 2-chlorosulfonylacetate
SMILESCOC(=O)CS(=O)(=O)Cl
InChIInChI=1S/C3H5ClO4S/c1-8-3(5)2-9(4,6)7/h2H2,1H3
InChIKeyYBIPZPBGAGTBGK-UHFFFAOYSA-N
MW172.59 g/mol
LogP-0.27
Rot. Bonds2

About methyl 2-chlorosulfonylacetate

methyl 2-chlorosulfonylacetate (PubChem CID 11435213) has the molecular formula C3H5ClO4S and a molecular weight of 172.59 g/mol. Its IUPAC name is methyl 2-chlorosulfonylacetate.

Molecular Properties

Compound Namemethyl 2-chlorosulfonylacetate
PubChem CID11435213
Molecular FormulaC3H5ClO4S
Molecular Weight172.59 g/mol
Exact Mass171.96
IUPAC Namemethyl 2-chlorosulfonylacetate
SMILESCOC(=O)CS(=O)(=O)Cl
InChIInChI=1S/C3H5ClO4S/c1-8-3(5)2-9(4,6)7/h2H2,1H3
InChIKeyYBIPZPBGAGTBGK-UHFFFAOYSA-N
XLogP-0.27
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.59
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chlorosulfonylacetate?
The IUPAC name of methyl 2-chlorosulfonylacetate (CID 11435213) is methyl 2-chlorosulfonylacetate.
What is the SMILES notation for methyl 2-chlorosulfonylacetate?
The canonical SMILES for methyl 2-chlorosulfonylacetate is COC(=O)CS(=O)(=O)Cl.
What is the InChIKey of methyl 2-chlorosulfonylacetate?
The InChIKey is YBIPZPBGAGTBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5ClO4S/c1-8-3(5)2-9(4,6)7/h2H2,1H3.
What are the key properties of methyl 2-chlorosulfonylacetate?
methyl 2-chlorosulfonylacetate has a molecular weight of 172.59 g/mol, XLogP of -0.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chlorosulfonylacetate is sourced from PubChem (CID 11435213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).