3-ethyl-2-[2-(3-ethyl-6-sulfo-2,3-dihydro-1,3-benzothiazol-2-ylidene)hydrazin-1-ylidene]-2,3-dihydro-1,3-benzothiazole-6-sulfonic acid

• ChemBase ID: 125582
• Molecular Formular: C18H18N4O6S4
• Molecular Mass: 514.61872
• Monoisotopic Mass: 514.01091832
• SMILES: O=S(=O)(O)c1ccc2n(/c(=N\N=c/3\sc4cc(ccc4n3CC)S(=O)(=O)O)/sc2c1)CC
• Canonical SMILES: CCn1/c(=N\N=c/2\sc3c(n2CC)ccc(c3)S(=O)(=O)O)/sc2c1ccc(c2)S(=O)(=O)O
• InChI: InChI=1S/C18H18N4O6S4/c1-3-21-13-7-5-11(31(23,24)25)9-15(13)29-17(21)19-20-18-22(4-2)14-8-6-12(32(26,27)28)10-16(14)30-18/h5-10H,3-4H2,1-2H3,(H,23,24,25)(H,26,27,28)
• InChIKey: ZTOJFFHGPLIVKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-2-[2-(3-ethyl-6-sulfo-2,3-dihydro-1,3-benzothiazol-2-ylidene)hydrazin-1-ylidene]-2,3-dihydro-1,3-benzothiazole-6-sulfonic acid
• IUPAC Traditional name: 3-ethyl-2-[2-(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazin-1-ylidene]-1,3-benzothiazole-6-sulfonic acid
• Synonyms: ABTS

Database IDs

• CAS Number: 30931-67-0
• PubChem SID: 162219932
• PubChem CID: 6301202
• Chemspider ID: 4576521
• Wikipedia Title: ABTS

CALCULATED PROPERTIES

• Acid pKa: -2.6771793
• H Acceptors: 10
• H Donor: 2
• LogD (pH = 5.5): -1.586373
• LogD (pH = 7.4): -1.5863785
• Log P: -0.5591836
• Molar Refractivity: 127.141 cm^3
• Polarizability: 48.677036 Å^3
• Polar Surface Area: 139.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Risk Statements: R36 R37 R38
• Safety Statements: S26-S36