2-[2-sulfo-4-[(1-sulfonaphthalen-2-yl)carbamothioylamino]phenyl]naphthalene-1-sulfonic acid

Systemtic Name: 2-[2-sulfo-4-[(1-sulfonaphthalen-2-yl)carbamothioylamino]phenyl]naphthalene-1-sulfonic acid Openeye Name: 2-[2-sulfo-4-[(1-sulfo-2-naphthyl)carbamothioylamino]phenyl]naphthalene-1-sulfonic acid CAS Name: 2-[4-[[sulfanylidene-[(1-sulfo-2-naphthalenyl)amino]methyl]amino]-2-sulfophenyl]-1-naphthalenesulfonic acid IUPAC Name: 2-[2-sulfo-4-[(1-sulfonaphthalen-2-yl)carbamothioylamino]phenyl]naphthalene-1-sulfonic acid Traditional Name: 2-[2-sulfo-4-[(1-sulfo-2-naphthyl)thiocarbamoylamino]phenyl]naphthalene-1-sulfonic acid Formula: C27H20N2O9S4 MolecularWeight: 644.7157

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C=CC(=C2S(=O)(=O)O)C3=C(C=C(C=C3)NC(=S)NC4=C(C5=CC=CC=C5C=C4)S(=O)(=O)O)S(=O)(=O)O

Isomeric SMILES

C1=CC=C2C(=C1)C=CC(=C2S(=O)(=O)O)C3=C(C=C(C=C3)NC(=S)NC4=C(C5=CC=CC=C5C=C4)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C27H20N2O9S4/c30-40(31,32)24-15-18(11-13-21(24)22-12-9-16-5-1-3-7-19(16)25(22)41(33,34)35)28-27(39)29-23-14-10-17-6-2-4-8-20(17)26(23)42(36,37)38/h1-15H,(H2,28,29,39)(H,30,31,32)(H,33,34,35)(H,36,37,38)