Structural Complex
Chemical ID: A1CLK
IUPAC Name: 3-hydroxy-2-oxypropane sulfonate
Formal Charge: 0
Type: non-polymer
Physiochemical Descriptor:
Formula: C3 H6 O5 S
Molecular weight: 154.142
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 2
Rotatable Bonds: 5
Heavy Atoms: 9
Systematic name
Program Version Descriptor
ACDLabs 14.52 3-hydroxy-2-oxopropane-1-sulfonic acid
OpenEye OEToolkits 3.1.0.0 3-oxidanyl-2-oxidanylidene-propane-1-sulfonic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 OCC(=O)CS(=O)(=O)O
InChI InChI 1.06 InChI=1S/C3H6O5S/c4-1-3(5)2-9(6,7)8/h4H,1-2H2,(H,6,7,8)
InChIKey InChI 1.06 MZULZEBLIRPPES-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 OCC(=O)C[S](O)(=O)=O
SMILES CACTVS 3.385 OCC(=O)C[S](O)(=O)=O
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 C(C(=O)CS(=O)(=O)O)O
SMILES OpenEye OEToolkits 3.1.0.0 C(C(=O)CS(=O)(=O)O)O
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