2-(2-{7-[2-(2-arsonophenyl)diazen-1-yl]-1,8-dihydroxy-3,6-disulfonaphthalen-2-yl}diazen-1-yl)benzoic acid

• ChemBase ID: 112194
• Molecular Formular: C23H17AsN4O13S2
• Molecular Mass: 696.45168
• Monoisotopic Mass: 695.94494962
• SMILES: OC(=O)c1ccccc1/N=N/c1c(O)c2c(cc1S(=O)(=O)O)cc(c(/N=N/c1ccccc1[As](=O)(O)O)c2O)S(=O)(=O)O
• Canonical SMILES: OC(=O)c1ccccc1/N=N/c1c(O)c2c(cc1S(=O)(=O)O)cc(c(c2O)/N=N/c1ccccc1[As](=O)(O)O)S(=O)(=O)O
• InChI: InChI=1S/C23H17AsN4O13S2/c29-21-18-11(9-16(42(36,37)38)19(21)27-25-14-7-3-1-5-12(14)23(31)32)10-17(43(39,40)41)20(22(18)30)28-26-15-8-4-2-6-13(15)24(33,34)35/h1-10,29-30H,(H,31,32)(H2,33,34,35)(H,36,37,38)(H,39,40,41)
• InChIKey: RZYBKUZTYOBWAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{7-[2-(2-arsonophenyl)diazen-1-yl]-1,8-dihydroxy-3,6-disulfonaphthalen-2-yl}diazen-1-yl)benzoic acid
• IUPAC Traditional name: 2-(2-{7-[2-(2-arsonophenyl)diazen-1-yl]-1,8-dihydroxy-3,6-disulfonaphthalen-2-yl}diazen-1-yl)benzoic acid
• Synonyms: 2-(CARBOXYPHENYLAZO)-7-(2-ARSONO-PHENYLAZO)CHROMOTROPIC ACID DISODIUM SALT

Database IDs

• CAS Number: 3772-44-9
• PubChem SID: 162098143
• PubChem CID: 5821031

CALCULATED PROPERTIES

• Acid pKa: -3.270054
• H Acceptors: 17
• H Donor: 7
• LogD (pH = 5.5): -5.781763
• LogD (pH = 7.4): -7.4068794
• Log P: -1.193513
• Molar Refractivity: 149.5976 cm^3
• Polarizability: 58.934498 Å^3
• Polar Surface Area: 293.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05222872

MP Biomedicals Rare Chemical collection