0V7

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Summary

Name:2-[(3-fluorobenzyl)amino]ethanesulfonic acid
Formula:C9 H12 F N O3 S
Formal charge:0
Molecular weight:233.26 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-[(3-fluorobenzyl)amino]ethanesulfonic acid
OpenEye OEToolkits1.7.62-[(3-fluorophenyl)methylamino]ethanesulfonic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Fc1cc(ccc1)CNCCS(=O)(=O)O
InChIInChI1.03InChI=1S/C9H12FNO3S/c10-9-3-1-2-8(6-9)7-11-4-5-15(12,13)14/h1-3,6,11H,4-5,7H2,(H,12,13,14)
InChIKeyInChI1.03YAVXRLCPJYFRHJ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370O[S](=O)(=O)CCNCc1cccc(F)c1
SMILESCACTVS3.370O[S](=O)(=O)CCNCc1cccc(F)c1
SMILES_CANONICALOpenEye OEToolkits1.7.6c1cc(cc(c1)F)CNCCS(=O)(=O)O
SMILESOpenEye OEToolkits1.7.6c1cc(cc(c1)F)CNCCS(=O)(=O)O
167132
PDB entries from 2020-07-29