calcium N-methylsulfonyl-N-(4-nitro-2-phenoxy-phenyl)sulfamate

Systemtic Name: calcium N-methylsulfonyl-N-(4-nitro-2-phenoxy-phenyl)sulfamate Openeye Name: calcium N-methylsulfonyl-N-(4-nitro-2-phenoxy-phenyl)sulfamate CAS Name: calcium N-methylsulfonyl-N-(4-nitro-2-phenoxyphenyl)sulfamate IUPAC Name: calcium N-methylsulfonyl-N-(4-nitro-2-phenoxyphenyl)sulfamate Traditional Name: calcium N-mesyl-N-(4-nitro-2-phenoxy-phenyl)sulfamate Formula: C26H22CaN4O16S4 MolecularWeight: 814.80808

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)N(C1=C(C=C(C=C1)[N+](=O)[O-])OC2=CC=CC=C2)S(=O)(=O)[O-].CS(=O)(=O)N(C1=C(C=C(C=C1)[N+](=O)[O-])OC2=CC=CC=C2)S(=O)(=O)[O-].[Ca+2]

Isomeric SMILES

CS(=O)(=O)N(C1=C(C=C(C=C1)[N+](=O)[O-])OC2=CC=CC=C2)S(=O)(=O)[O-].CS(=O)(=O)N(C1=C(C=C(C=C1)[N+](=O)[O-])OC2=CC=CC=C2)S(=O)(=O)[O-].[Ca+2]

InChI

InChI=1S/2C13H12N2O8S2.Ca/c2*1-24(18,19)15(25(20,21)22)12-8-7-10(14(16)17)9-13(12)23-11-5-3-2-4-6-11;/h2*2-9H,1H3,(H,20,21,22);/q;;+2/p-2