0SZ

3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acid

Created:2012-05-24
Last modified:  2012-10-05

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Chemical Details

Formal Charge0
Atom Count37
Chiral Atom Count0
Bond Count39
Aromatic Bond Count12
2D diagram of 0SZ

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Chemical Component Summary

Name3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acid
Systematic Name (OpenEye OEToolkits)3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid
FormulaC16 H15 N O4 S
Molecular Weight317.36
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)c1cc(ccc1)S(=O)(=O)N3Cc2c(cccc2)CC3
SMILESCACTVS3.370OC(=O)c1cccc(c1)[S](=O)(=O)N2CCc3ccccc3C2
SMILESOpenEye OEToolkits1.7.6c1ccc2c(c1)CCN(C2)S(=O)(=O)c3cccc(c3)C(=O)O
Canonical SMILESCACTVS3.370 OC(=O)c1cccc(c1)[S](=O)(=O)N2CCc3ccccc3C2
Canonical SMILESOpenEye OEToolkits1.7.6 c1ccc2c(c1)CCN(C2)S(=O)(=O)c3cccc(c3)C(=O)O
InChIInChI1.03 InChI=1S/C16H15NO4S/c18-16(19)13-6-3-7-15(10-13)22(20,21)17-9-8-12-4-1-2-5-14(12)11-17/h1-7,10H,8-9,11H2,(H,18,19)
InChIKeyInChI1.03 ZGVIUMKHTXKKOX-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL1566492
PubChem 712934
ChEMBL CHEMBL1566492