3-chloranyl-4-[4-(2-dimethylaminoethyl)phenoxy]-5-methylsulfonyl-benzoic acid

Systemtic Name: 3-chloranyl-4-[4-(2-dimethylaminoethyl)phenoxy]-5-methylsulfonyl-benzoic acid Openeye Name: 3-chloro-4-[4-(2-dimethylaminoethyl)phenoxy]-5-methylsulfonyl-benzoic acid CAS Name: 3-chloro-4-[4-(2-dimethylaminoethyl)phenoxy]-5-methylsulfonylbenzoic acid IUPAC Name: 3-chloro-4-[4-(2-dimethylaminoethyl)phenoxy]-5-methylsulfonylbenzoic acid Traditional Name: 3-chloro-4-[4-(2-dimethylaminoethyl)phenoxy]-5-mesyl-benzoic acid Formula: C18H20ClNO5S MolecularWeight: 397.8731

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)CCC1=CC=C(C=C1)OC2=C(C=C(C=C2Cl)C(=O)O)S(=O)(=O)C

Isomeric SMILES

CN(C)CCC1=CC=C(C=C1)OC2=C(C=C(C=C2Cl)C(=O)O)S(=O)(=O)C

InChI

InChI=1S/C18H20ClNO5S/c1-20(2)9-8-12-4-6-14(7-5-12)25-17-15(19)10-13(18(21)22)11-16(17)26(3,23)24/h4-7,10-11H,8-9H2,1-3H3,(H,21,22)