3CX

(2S)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid

Created:2010-09-22
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count34
Chiral Atom Count1
Bond Count34
Aromatic Bond Count0
2D diagram of 3CX

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Chemical Component Summary

Name(2S)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid
Systematic Name (OpenEye OEToolkits)3-(cyclohexylamino)-2-hydroxy-propane-1-sulfonic acid
FormulaC9 H19 N O4 S
Molecular Weight237.316
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(O)CC(O)CNC1CCCCC1
SMILESCACTVS3.370O[CH](CNC1CCCCC1)C[S](O)(=O)=O
SMILESOpenEye OEToolkits1.7.0C1CCC(CC1)NCC(CS(=O)(=O)O)O
Canonical SMILESCACTVS3.370 O[C@@H](CNC1CCCCC1)C[S](O)(=O)=O
Canonical SMILESOpenEye OEToolkits1.7.0 C1CCC(CC1)NCC(CS(=O)(=O)O)O
InChIInChI1.03 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
InChIKeyInChI1.03 INEWUCPYEUEQTN-VIFPVBQESA-N

Related Resource References

Resource NameReference
PubChem 7004982, 7004981