3CX
Summary
Name: | (2S)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid |
Formula: | C9 H19 N O4 S |
Formal charge: | 0 |
Formula weight: | 237.316 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | (2S)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid |
OpenEye OEToolkits | 1.7.0 | 3-(cyclohexylamino)-2-hydroxy-propane-1-sulfonic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=S(=O)(O)CC(O)CNC1CCCCC1 |
SMILES_CANONICAL | CACTVS | 3.370 | O[C@@H](CNC1CCCCC1)C[S](O)(=O)=O |
SMILES | CACTVS | 3.370 | O[CH](CNC1CCCCC1)C[S](O)(=O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C1CCC(CC1)NCC(CS(=O)(=O)O)O |
SMILES | OpenEye OEToolkits | 1.7.0 | C1CCC(CC1)NCC(CS(=O)(=O)O)O |
InChI | InChI | 1.03 | InChI=1S/C9H19NO4S/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8/h8-11H,1-7H2,(H,12,13,14)/t9-/m0/s1 |
InChIKey | InChI | 1.03 | INEWUCPYEUEQTN-VIFPVBQESA-N |