3-(chloromethylsulfonylamino)propanoic acid

C4H8ClNO4S — CID 63664761

IUPAC3-(chloromethylsulfonylamino)propanoic acid
SMILESO=C(O)CCNS(=O)(=O)CCl
InChIInChI=1S/C4H8ClNO4S/c5-3-11(9,10)6-2-1-4(7)8/h6H,1-3H2,(H,7,8)
InChIKeyLDSNMOASVVVTKO-UHFFFAOYSA-N
MW201.63 g/mol
LogP-0.42
Rot. Bonds5

About 3-(chloromethylsulfonylamino)propanoic acid

3-(chloromethylsulfonylamino)propanoic acid (PubChem CID 63664761) has the molecular formula C4H8ClNO4S and a molecular weight of 201.63 g/mol. Its IUPAC name is 3-(chloromethylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name3-(chloromethylsulfonylamino)propanoic acid
PubChem CID63664761
Molecular FormulaC4H8ClNO4S
Molecular Weight201.63 g/mol
Exact Mass200.99
IUPAC Name3-(chloromethylsulfonylamino)propanoic acid
SMILESO=C(O)CCNS(=O)(=O)CCl
InChIInChI=1S/C4H8ClNO4S/c5-3-11(9,10)6-2-1-4(7)8/h6H,1-3H2,(H,7,8)
InChIKeyLDSNMOASVVVTKO-UHFFFAOYSA-N
XLogP-0.42
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.63
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethylsulfonylamino)butanoic acid
CID 63664973
ethyl 3-(chloromethylsulfonylamino)propanoate
CID 63664767
methyl 4-(chloromethylsulfonylamino)butanoate
CID 63664972
3-(chloromethylsulfonylamino)-N,N-diethylpropanamide
CID 63665762
1-chloro-N-(4-hydroxybutyl)methanesulfonamide
CID 106844119
3-(2-ethoxyethylsulfonylamino)propanoic acid
CID 63245952
3-(difluoromethylsulfonylamino)propanoic acid
CID 28606616
8-(ethylsulfonylamino)octanoic acid
CID 21103229
3-[(4-amino-4-oxobutyl)sulfamoyl]propanoic acid
CID 60864275
3-[(2,6-dichlorophenyl)sulfonylamino]propanoic acid
CID 697936
3-(2-chloroethylsulfonylamino)-N-methylpropanamide
CID 107651828
6-(methylsulfonylmethylsulfonylamino)hexanoic acid
CID 82839698

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethylsulfonylamino)propanoic acid?
The IUPAC name of 3-(chloromethylsulfonylamino)propanoic acid (CID 63664761) is 3-(chloromethylsulfonylamino)propanoic acid.
What is the SMILES notation for 3-(chloromethylsulfonylamino)propanoic acid?
The canonical SMILES for 3-(chloromethylsulfonylamino)propanoic acid is O=C(O)CCNS(=O)(=O)CCl.
What is the InChIKey of 3-(chloromethylsulfonylamino)propanoic acid?
The InChIKey is LDSNMOASVVVTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8ClNO4S/c5-3-11(9,10)6-2-1-4(7)8/h6H,1-3H2,(H,7,8).
What are the key properties of 3-(chloromethylsulfonylamino)propanoic acid?
3-(chloromethylsulfonylamino)propanoic acid has a molecular weight of 201.63 g/mol, XLogP of -0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethylsulfonylamino)propanoic acid is sourced from PubChem (CID 63664761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).