2-oxidanylpentyl 4,4-bis(chloranyl)-2-(3-methyl-5-nitro-phenyl)octane-1-sulfonate

Systemtic Name: 2-oxidanylpentyl 4,4-bis(chloranyl)-2-(3-methyl-5-nitro-phenyl)octane-1-sulfonate Openeye Name: 2-hydroxypentyl 4,4-dichloro-2-(3-methyl-5-nitro-phenyl)octane-1-sulfonate CAS Name: 4,4-dichloro-2-(3-methyl-5-nitrophenyl)-1-octanesulfonic acid IUPAC Name: 2-hydroxypentyl 4,4-dichloro-2-(3-methyl-5-nitrophenyl)octane-1-sulfonate Traditional Name: 4,4-dichloro-2-(3-methyl-5-nitro-phenyl)octane-1-sulfonic acid 2-hydroxypentyl ester Formula: C20H31Cl2NO6S MolecularWeight: 484.43424

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCC(CC(CS(=O)(=O)OCC(CCC)O)C1=CC(=CC(=C1)C)[N+](=O)[O-])(Cl)Cl

Isomeric SMILES

CCCCC(CC(CS(=O)(=O)OCC(CCC)O)C1=CC(=CC(=C1)C)[N+](=O)[O-])(Cl)Cl

InChI

InChI=1S/C20H31Cl2NO6S/c1-4-6-8-20(21,22)12-17(14-30(27,28)29-13-19(24)7-5-2)16-9-15(3)10-18(11-16)23(25)26/h9-11,17,19,24H,4-8,12-14H2,1-3H3