1.0 2010-04-08 22:09:37 UTC 2015-07-20 22:40:17 UTC FDB011414 C.I. Direct Red 45 C.I. Direct Red 45 is a food dye. 2-[4-[(1-Hydroxy-4-sulfo-2-naphthalenyl)azo]phenyl]-6-methyl-7-benzothiazolesulfonic acid, 9CI C.I. 14780 C.I. Food Red 13 Trisubstituted 4-anilinoquinoline, 28 C24H17N3O7S3 555.603 555.022861983 2-{4-[(E)-2-(1-hydroxy-4-sulfonaphthalen-2-yl)diazen-1-yl]phenyl}-6-methyl-1,3-benzothiazole-7-sulfonic acid 2-{4-[(E)-2-(1-hydroxy-4-sulfonaphthalen-2-yl)diazen-1-yl]phenyl}-6-methyl-1,3-benzothiazole-7-sulfonic acid 25188-09-4 CC1=C(C2=C(C=C1)N=C(S2)C1=CC=C(C=C1)\N=N\C1=C(O)C2=CC=CC=C2C(=C1)S(O)(=O)=O)S(O)(=O)=O InChI=1S/C24H17N3O7S3/c1-13-6-11-18-22(23(13)37(32,33)34)35-24(25-18)14-7-9-15(10-8-14)26-27-19-12-20(36(29,30)31)16-4-2-3-5-17(16)21(19)28/h2-12,28H,1H3,(H,29,30,31)(H,32,33,34)/b27-26+ NAXWWTPJXAIEJE-CYYJNZCTSA-N belongs to the class of organic compounds known as 1-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. 1-naphthalene sulfonates Organic compounds Benzenoids Naphthalenes Naphthalene sulfonic acids and derivatives Aromatic heteropolycyclic compounds 1-naphthalene sulfonic acids and derivatives 1-sulfo,2-unsubstituted aromatic compounds Azacyclic compounds Azo compounds Benzene and substituted derivatives Benzothiazoles Heteroaromatic compounds Hydrocarbon derivatives Naphthols and derivatives Organic oxides Organooxygen compounds Organopnictogen compounds Organosulfonic acids Propargyl-type 1,3-dipolar organic compounds Sulfonyls Thiazoles 1,3-benzothiazole 1-naphthalene sulfonate 1-naphthalene sulfonic acid or derivatives 1-naphthol 1-sulfo,2-unsubstituted aromatic compound Aromatic heteropolycyclic compound Arylsulfonic acid or derivatives Azacycle Azo compound Azole Heteroaromatic compound Hydrocarbon derivative Monocyclic benzene moiety Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organic sulfonic acid or derivatives Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfonic acid Organosulfonic acid or derivatives Organosulfur compound Propargyl-type 1,3-dipolar organic compound Sulfonyl Thiazole logp 0.74 ALOGPS logs -5.27 ALOGPS solubility 2.97e-03 g/l ALOGPS logp 1.59 ChemAxon pka_strongest_acidic -3.3 ChemAxon pka_strongest_basic 1.7 ChemAxon iupac 2-{4-[(E)-2-(1-hydroxy-4-sulfonaphthalen-2-yl)diazen-1-yl]phenyl}-6-methyl-1,3-benzothiazole-7-sulfonic acid ChemAxon average_mass 555.603 ChemAxon mono_mass 555.022861983 ChemAxon smiles CC1=C(C2=C(C=C1)N=C(S2)C1=CC=C(C=C1)\N=N\C1=C(O)C2=CC=CC=C2C(=C1)S(O)(=O)=O)S(O)(=O)=O ChemAxon formula C24H17N3O7S3 ChemAxon inchi InChI=1S/C24H17N3O7S3/c1-13-6-11-18-22(23(13)37(32,33)34)35-24(25-18)14-7-9-15(10-8-14)26-27-19-12-20(36(29,30)31)16-4-2-3-5-17(16)21(19)28/h2-12,28H,1H3,(H,29,30,31)(H,32,33,34)/b27-26+ ChemAxon inchikey NAXWWTPJXAIEJE-CYYJNZCTSA-N ChemAxon polar_surface_area 166.58 ChemAxon refractivity 151.27 ChemAxon polarizability 55.7 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 10 ChemAxon donor_count 3 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 13295 Specdb::CMs 43273 Specdb::CMs 281929 Specdb::CMs 339936 Specdb::CMs 339937 Specdb::CMs 339938 Specdb::CMs 339939 Specdb::CMs 339940 Specdb::MsMs 102807 Specdb::MsMs 102808 Specdb::MsMs 102809 Specdb::MsMs 168690 Specdb::MsMs 168691 Specdb::MsMs 168692 Specdb::MsMs 2445058 Specdb::MsMs 2445059 Specdb::MsMs 2445060 Specdb::MsMs 2516784 Specdb::MsMs 2516785 Specdb::MsMs 2516786 HMDB33384 #<Reference:0x000055ce331eba20>