(3-methyl-2,4-dinitro-6-octan-2-yl-phenyl) (3-methyl-2,4-dinitro-6-octan-2-yl-phenyl)sulfanylmethanoate

Systemtic Name: (3-methyl-2,4-dinitro-6-octan-2-yl-phenyl) (3-methyl-2,4-dinitro-6-octan-2-yl-phenyl)sulfanylmethanoate Openeye Name: [3-methyl-6-(1-methylheptyl)-2,4-dinitro-phenyl] [3-methyl-6-(1-methylheptyl)-2,4-dinitro-phenyl]sulfanylformate CAS Name: [(3-methyl-2,4-dinitro-6-octan-2-ylphenyl)thio]formic acid (3-methyl-2,4-dinitro-6-octan-2-ylphenyl) ester IUPAC Name: (3-methyl-2,4-dinitro-6-octan-2-ylphenyl) (3-methyl-2,4-dinitro-6-octan-2-ylphenyl)sulfanylformate Traditional Name: [[3-methyl-6-(1-methylheptyl)-2,4-dinitro-phenyl]thio]formic acid [3-methyl-6-(1-methylheptyl)-2,4-dinitro-phenyl] ester Formula: C31H42N4O10S MolecularWeight: 662.75098

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC(C)C1=CC(=C(C(=C1OC(=O)SC2=C(C(=C(C=C2C(C)CCCCCC)[N+](=O)[O-])C)[N+](=O)[O-])[N+](=O)[O-])C)[N+](=O)[O-]

Isomeric SMILES

CCCCCCC(C)C1=CC(=C(C(=C1OC(=O)SC2=C(C(=C(C=C2C(C)CCCCCC)[N+](=O)[O-])C)[N+](=O)[O-])[N+](=O)[O-])C)[N+](=O)[O-]

InChI

InChI=1S/C31H42N4O10S/c1-7-9-11-13-15-19(3)23-17-25(32(37)38)21(5)27(34(41)42)29(23)45-31(36)46-30-24(20(4)16-14-12-10-8-2)18-26(33(39)40)22(6)28(30)35(43)44/h17-20H,7-16H2,1-6H3