3R4

3-chloro-6-fluoro-1-benzothiophene-2-carboxylic acid

Created:2014-10-13
Last modified:  2015-05-06

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Chemical Details

Formal Charge0
Atom Count18
Chiral Atom Count0
Bond Count19
Aromatic Bond Count10
2D diagram of 3R4

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Chemical Component Summary

Name3-chloro-6-fluoro-1-benzothiophene-2-carboxylic acid
Systematic Name (OpenEye OEToolkits)3-chloranyl-6-fluoranyl-1-benzothiophene-2-carboxylic acid
FormulaC9 H4 Cl F O2 S
Molecular Weight230.643
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)c2sc1cc(F)ccc1c2Cl
SMILESCACTVS3.385OC(=O)c1sc2cc(F)ccc2c1Cl
SMILESOpenEye OEToolkits1.9.2c1cc2c(cc1F)sc(c2Cl)C(=O)O
Canonical SMILESCACTVS3.385 OC(=O)c1sc2cc(F)ccc2c1Cl
Canonical SMILESOpenEye OEToolkits1.9.2 c1cc2c(cc1F)sc(c2Cl)C(=O)O
InChIInChI1.03 InChI=1S/C9H4ClFO2S/c10-7-5-2-1-4(11)3-6(5)14-8(7)9(12)13/h1-3H,(H,12,13)
InChIKeyInChI1.03 HSRSWUJIPYUCSE-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 750330