ethyl 3-(chloromethylsulfonylamino)propanoate

C6H12ClNO4S — CID 63664767

IUPACethyl 3-(chloromethylsulfonylamino)propanoate
SMILESCCOC(=O)CCNS(=O)(=O)CCl
InChIInChI=1S/C6H12ClNO4S/c1-2-12-6(9)3-4-8-13(10,11)5-7/h8H,2-5H2,1H3
InChIKeySXHQZQVAQMRFNZ-UHFFFAOYSA-N
MW229.68 g/mol
LogP0.06
Rot. Bonds6

About ethyl 3-(chloromethylsulfonylamino)propanoate

ethyl 3-(chloromethylsulfonylamino)propanoate (PubChem CID 63664767) has the molecular formula C6H12ClNO4S and a molecular weight of 229.68 g/mol. Its IUPAC name is ethyl 3-(chloromethylsulfonylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(chloromethylsulfonylamino)propanoate
PubChem CID63664767
Molecular FormulaC6H12ClNO4S
Molecular Weight229.68 g/mol
Exact Mass229.02
IUPAC Nameethyl 3-(chloromethylsulfonylamino)propanoate
SMILESCCOC(=O)CCNS(=O)(=O)CCl
InChIInChI=1S/C6H12ClNO4S/c1-2-12-6(9)3-4-8-13(10,11)5-7/h8H,2-5H2,1H3
InChIKeySXHQZQVAQMRFNZ-UHFFFAOYSA-N
XLogP0.06
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.68
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(2-ethoxy-2-oxoethyl)sulfonylamino]propanoate
CID 61457245
methyl 4-(chloromethylsulfonylamino)butanoate
CID 63664972
3-(chloromethylsulfonylamino)-N,N-diethylpropanamide
CID 63665762
ethyl 3-(2-cyanoethylsulfamoyl)propanoate
CID 62653299
ethyl 2-chloroacetate
CID 7751
ethyl 3-(methylamino)propanoate;methane
CID 159702101
ethyl 4-(cyclopropylmethylsulfonylamino)butanoate
CID 64988986
methyl 6-[(3-ethoxy-3-oxopropyl)sulfonylamino]hexanoate
CID 61459374
ethyl 4-chloro-3-oxobutanoate;methanesulfonic acid
CID 172837114
ethyl 3-[(2-chloro-3-pyridinyl)sulfonylamino]propanoate
CID 55207055
ethyl 3-(2,2-dimethylhydrazinyl)propanoate;sulfuric acid
CID 87301927
2-[2-[(3-ethoxy-3-oxopropyl)sulfonylamino]ethoxy]acetic acid
CID 79457741

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(chloromethylsulfonylamino)propanoate?
The IUPAC name of ethyl 3-(chloromethylsulfonylamino)propanoate (CID 63664767) is ethyl 3-(chloromethylsulfonylamino)propanoate.
What is the SMILES notation for ethyl 3-(chloromethylsulfonylamino)propanoate?
The canonical SMILES for ethyl 3-(chloromethylsulfonylamino)propanoate is CCOC(=O)CCNS(=O)(=O)CCl.
What is the InChIKey of ethyl 3-(chloromethylsulfonylamino)propanoate?
The InChIKey is SXHQZQVAQMRFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClNO4S/c1-2-12-6(9)3-4-8-13(10,11)5-7/h8H,2-5H2,1H3.
What are the key properties of ethyl 3-(chloromethylsulfonylamino)propanoate?
ethyl 3-(chloromethylsulfonylamino)propanoate has a molecular weight of 229.68 g/mol, XLogP of 0.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(chloromethylsulfonylamino)propanoate is sourced from PubChem (CID 63664767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).