5-(3-cyanopropylsulfonyl)-2-methyl-benzoic acid

Systemtic Name: 5-(3-cyanopropylsulfonyl)-2-methyl-benzoic acid Openeye Name: 5-(3-cyanopropylsulfonyl)-2-methyl-benzoic acid CAS Name: 5-(3-cyanopropylsulfonyl)-2-methylbenzoic acid IUPAC Name: 5-(3-cyanopropylsulfonyl)-2-methylbenzoic acid Traditional Name: 5-(3-cyanopropylsulfonyl)-2-methyl-benzoic acid Formula: C12H13NO4S MolecularWeight: 267.30092

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)S(=O)(=O)CCCC#N)C(=O)O

Isomeric SMILES

CC1=C(C=C(C=C1)S(=O)(=O)CCCC#N)C(=O)O

InChI

InChI=1S/C12H13NO4S/c1-9-4-5-10(8-11(9)12(14)15)18(16,17)7-3-2-6-13/h4-5,8H,2-3,7H2,1H3,(H,14,15)