8-[(3,6,8-trisulfonaphthalen-1-yl)carbamothioylamino]naphthalene-1,3,6-trisulfonic acid

Systemtic Name: 8-[(3,6,8-trisulfonaphthalen-1-yl)carbamothioylamino]naphthalene-1,3,6-trisulfonic acid Openeye Name: 8-[(3,6,8-trisulfo-1-naphthyl)carbamothioylamino]naphthalene-1,3,6-trisulfonic acid CAS Name: 8-[[sulfanylidene-[(3,6,8-trisulfo-1-naphthalenyl)amino]methyl]amino]naphthalene-1,3,6-trisulfonic acid IUPAC Name: 8-[(3,6,8-trisulfonaphthalen-1-yl)carbamothioylamino]naphthalene-1,3,6-trisulfonic acid Traditional Name: 8-[(3,6,8-trisulfo-1-naphthyl)thiocarbamoylamino]naphthalene-1,3,6-trisulfonic acid Formula: C21H16N2O18S7 MolecularWeight: 808.80934

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Descriptors Computed from Structure

Canonical SMILES:

C1=C2C=C(C=C(C2=C(C=C1S(=O)(=O)O)NC(=S)NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C=C4S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

Isomeric SMILES

C1=C2C=C(C=C(C2=C(C=C1S(=O)(=O)O)NC(=S)NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C=C4S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C21H16N2O18S7/c24-43(25,26)11-1-9-3-13(45(30,31)32)7-17(47(36,37)38)19(9)15(5-11)22-21(42)23-16-6-12(44(27,28)29)2-10-4-14(46(33,34)35)8-18(20(10)16)48(39,40)41/h1-8H,(H2,22,23,42)(H,24,25,26)(H,27,28,29)(H,30,31,32)(H,33,34,35)(H,36,37,38)(H,39,40,41)