1.0 2010-04-08 22:09:37 UTC 2018-05-28 23:30:20 UTC FDB011413 C.I. Food Red 1 Colourant ormerly used in foodstuffs. 3-[(2,4-Dimethyl-5-sulfophenyl)azo]-4-hydroxy-1-naphthalenesulfonic acid, 9CI C.I. 14700 FD and C Red No. 4 Ponceau Red SX Ponceau SX C18H16N2O7S2 436.459 436.039892256 3-[(E)-2-(2,4-dimethyl-5-sulfophenyl)diazen-1-yl]-4-hydroxynaphthalene-1-sulfonic acid 3-[(E)-2-(2,4-dimethyl-5-sulfophenyl)diazen-1-yl]-4-hydroxynaphthalene-1-sulfonic acid 4548-53-2 CC1=CC(C)=C(C=C1\N=N\C1=C(O)C2=CC=CC=C2C(=C1)S(O)(=O)=O)S(O)(=O)=O InChI=1S/C18H16N2O7S2/c1-10-7-11(2)16(28(22,23)24)8-14(10)19-20-15-9-17(29(25,26)27)12-5-3-4-6-13(12)18(15)21/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27)/b20-19+ DZCOAQKTFAIFRV-FMQUCBEESA-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 homopolycyclic compounds 1-naphthalene sulfonic acids and derivatives 1-sulfo,2-unsubstituted aromatic compounds Azo compounds Benzenesulfonyl compounds Hydrocarbon derivatives Naphthols and derivatives Organic oxides Organooxygen compounds Organopnictogen compounds Organosulfonic acids Propargyl-type 1,3-dipolar organic compounds Sulfonyls m-Xylenes p-Methylbenzenesulfonates 1-naphthalene sulfonate 1-naphthalene sulfonic acid or derivatives 1-naphthol 1-sulfo,2-unsubstituted aromatic compound Aromatic homopolycyclic compound Arylsulfonic acid or derivatives Azo compound Benzenesulfonate Benzenesulfonyl group Hydrocarbon derivative M-xylene Monocyclic benzene moiety Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organic sulfonic acid or derivatives Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfonic acid Organosulfonic acid or derivatives Organosulfur compound P-methylbenzenesulfonate Propargyl-type 1,3-dipolar organic compound Sulfonyl Xylene logp -0.38 ALOGPS logs -4.33 ALOGPS solubility 2.03e-02 g/l ALOGPS logp 0.5 ChemAxon pka_strongest_acidic -3.1 ChemAxon pka_strongest_basic -0.027 ChemAxon iupac 3-[(E)-2-(2,4-dimethyl-5-sulfophenyl)diazen-1-yl]-4-hydroxynaphthalene-1-sulfonic acid ChemAxon average_mass 436.459 ChemAxon mono_mass 436.039892256 ChemAxon smiles CC1=CC(C)=C(C=C1\N=N\C1=C(O)C2=CC=CC=C2C(=C1)S(O)(=O)=O)S(O)(=O)=O ChemAxon formula C18H16N2O7S2 ChemAxon inchi InChI=1S/C18H16N2O7S2/c1-10-7-11(2)16(28(22,23)24)8-14(10)19-20-15-9-17(29(25,26)27)12-5-3-4-6-13(12)18(15)21/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27)/b20-19+ ChemAxon inchikey DZCOAQKTFAIFRV-FMQUCBEESA-N ChemAxon polar_surface_area 153.69 ChemAxon refractivity 110.14 ChemAxon polarizability 42.37 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 9 ChemAxon donor_count 3 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 23089 Specdb::CMs 43272 Specdb::CMs 131056 Specdb::CMs 138790 Specdb::NmrOneD 119578 Specdb::NmrOneD 119579 Specdb::NmrOneD 119580 Specdb::NmrOneD 119581 Specdb::NmrOneD 119582 Specdb::NmrOneD 119583 Specdb::NmrOneD 119584 Specdb::NmrOneD 119585 Specdb::NmrOneD 119586 Specdb::NmrOneD 119587 Specdb::NmrOneD 119588 Specdb::NmrOneD 119589 Specdb::NmrOneD 119590 Specdb::NmrOneD 119591 Specdb::NmrOneD 119592 Specdb::NmrOneD 119593 Specdb::NmrOneD 119594 Specdb::NmrOneD 119595 Specdb::NmrOneD 119596 Specdb::NmrOneD 119597 Specdb::MsMs 71310 Specdb::MsMs 71311 Specdb::MsMs 71312 Specdb::MsMs 129954 Specdb::MsMs 129955 Specdb::MsMs 129956 Specdb::MsMs 2424730 Specdb::MsMs 2424731 Specdb::MsMs 2424732 Specdb::MsMs 2510095 Specdb::MsMs 2510096 Specdb::MsMs 2510097 HMDB33383 #<Reference:0x000055ce334f2458>