3-(3-cyanopropylsulfonyl)-4-ethyl-benzoic acid

Systemtic Name: 3-(3-cyanopropylsulfonyl)-4-ethyl-benzoic acid Openeye Name: 3-(3-cyanopropylsulfonyl)-4-ethyl-benzoic acid CAS Name: 3-(3-cyanopropylsulfonyl)-4-ethylbenzoic acid IUPAC Name: 3-(3-cyanopropylsulfonyl)-4-ethylbenzoic acid Traditional Name: 3-(3-cyanopropylsulfonyl)-4-ethyl-benzoic acid Formula: C13H15NO4S MolecularWeight: 281.3275

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C=C(C=C1)C(=O)O)S(=O)(=O)CCCC#N

Isomeric SMILES

CCC1=C(C=C(C=C1)C(=O)O)S(=O)(=O)CCCC#N

InChI

InChI=1S/C13H15NO4S/c1-2-10-5-6-11(13(15)16)9-12(10)19(17,18)8-4-3-7-14/h5-6,9H,2-4,8H2,1H3,(H,15,16)