pyrene-1,3,6,8-tetrasulfonic acid; 1,2-thiazol-3-one

Systemtic Name: pyrene-1,3,6,8-tetrasulfonic acid; 1,2-thiazol-3-one Openeye Name: isothiazol-3-one; pyrene-1,3,6,8-tetrasulfonic acid CAS Name: 3-isothiazolone; pyrene-1,3,6,8-tetrasulfonic acid IUPAC Name: pyrene-1,3,6,8-tetrasulfonic acid; 1,2-thiazol-3-one Traditional Name: 4-isothiazolin-3-one; pyrene-1,3,6,8-tetrasulfonic acid Formula: C19H13NO13S5 MolecularWeight: 623.63042

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC2=C3C(=C(C=C2S(=O)(=O)O)S(=O)(=O)O)C=CC4=C(C=C(C1=C43)S(=O)(=O)O)S(=O)(=O)O.C1=CSNC1=O

Isomeric SMILES

C1=CC2=C3C(=C(C=C2S(=O)(=O)O)S(=O)(=O)O)C=CC4=C(C=C(C1=C43)S(=O)(=O)O)S(=O)(=O)O.C1=CSNC1=O

InChI

InChI=1S/C16H10O12S4.C3H3NOS/c17-29(18,19)11-5-13(31(23,24)25)9-3-4-10-14(32(26,27)28)6-12(30(20,21)22)8-2-1-7(11)15(9)16(8)10;5-3-1-2-6-4-3/h1-6H,(H,17,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28);1-2H,(H,4,5)