N-(phenoxymethyl)propan-1-amine; 2,3,4-trimethyl-5-(5-methylfuran-2-yl)sulfonyl-benzoic acid

Systemtic Name: N-(phenoxymethyl)propan-1-amine; 2,3,4-trimethyl-5-(5-methylfuran-2-yl)sulfonyl-benzoic acid Openeye Name: N-(phenoxymethyl)propan-1-amine; 2,3,4-trimethyl-5-[(5-methyl-2-furyl)sulfonyl]benzoic acid CAS Name: N-(phenoxymethyl)-1-propanamine; 2,3,4-trimethyl-5-[(5-methyl-2-furanyl)sulfonyl]benzoic acid IUPAC Name: N-(phenoxymethyl)propan-1-amine; 2,3,4-trimethyl-5-(5-methylfuran-2-yl)sulfonylbenzoic acid Traditional Name: phenoxymethyl(propyl)amine; 2,3,4-trimethyl-5-[(5-methyl-2-furyl)sulfonyl]benzoic acid Formula: C25H31NO6S MolecularWeight: 473.58174

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Descriptors Computed from Structure

Canonical SMILES:

CCCNCOC1=CC=CC=C1.CC1=CC=C(O1)S(=O)(=O)C2=C(C(=C(C(=C2)C(=O)O)C)C)C

Isomeric SMILES

CCCNCOC1=CC=CC=C1.CC1=CC=C(O1)S(=O)(=O)C2=C(C(=C(C(=C2)C(=O)O)C)C)C

InChI

InChI=1S/C15H16O5S.C10H15NO/c1-8-5-6-14(20-8)21(18,19)13-7-12(15(16)17)10(3)9(2)11(13)4;1-2-8-11-9-12-10-6-4-3-5-7-10/h5-7H,1-4H3,(H,16,17);3-7,11H,2,8-9H2,1H3