3-chloranylsulfonyl-5-pentylsulfanyl-4-phenoxy-benzoic acid

Systemtic Name: 3-chloranylsulfonyl-5-pentylsulfanyl-4-phenoxy-benzoic acid Openeye Name: 3-chlorosulfonyl-5-pentylsulfanyl-4-phenoxy-benzoic acid CAS Name: 3-chlorosulfonyl-5-(pentylthio)-4-phenoxybenzoic acid IUPAC Name: 3-chlorosulfonyl-5-pentylsulfanyl-4-phenoxybenzoic acid Traditional Name: 3-(amylthio)-5-chlorosulfonyl-4-phenoxy-benzoic acid Formula: C18H19ClO5S2 MolecularWeight: 414.92346

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCSC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)Cl)OC2=CC=CC=C2

Isomeric SMILES

CCCCCSC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)Cl)OC2=CC=CC=C2

InChI

InChI=1S/C18H19ClO5S2/c1-2-3-7-10-25-15-11-13(18(20)21)12-16(26(19,22)23)17(15)24-14-8-5-4-6-9-14/h4-6,8-9,11-12H,2-3,7,10H2,1H3,(H,20,21)