1.0 2010-04-08 22:09:16 UTC 2018-05-28 23:28:52 UTC FDB010736 C.I. Acid Green 3 Formerly used for colouring foods. Delisted by FDA in 1970 [DFC]. Benzenesulfonic acid, 4-methyl-, ethyl ester C.I. Food Green 1 Ethyl 4-methylbenzenesulfonate Ethyl P-methyl benzenesulfonate Ethyl P-methylbenzenesulfonate Ethyl P-toluenesulfonate Ethyl P-tosylate Ethyl P-ts Ethyl pts Ethyl toluene-4-sulphonate Ethyl tosylate Ethyl-P-toluenesulfonate Ethylester kyseliny P-toluensulfonove FD and C Green No. 1 Guinea Green B N-Ethyl-N-[4-[[4-ethyl[(3-sulfophenyl)methyl]amino]phenyl]phenylmethylene]-2,5-cyclohexadien-1-ylidene-3-sulfobenzenemethanaminium hydroxide inner salt, 9CI P-Toluenesulfonic acid, ethyl ester C37H36N2O6S2 668.822 668.201478274 3-{[ethyl({4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene})azaniumyl]methyl}benzene-1-sulfonate 3-{[ethyl({4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene})ammonio]methyl}benzenesulfonate 6638-02-4 CCN(CC1=CC=CC(=C1)S(O)(=O)=O)C1=CC=C(C=C1)C(C1=CC=CC=C1)=C1C=CC(C=C1)=[N+](CC)CC1=CC(=CC=C1)S([O-])(=O)=O InChI=1S/C37H36N2O6S2/c1-3-38(26-28-10-8-14-35(24-28)46(40,41)42)33-20-16-31(17-21-33)37(30-12-6-5-7-13-30)32-18-22-34(23-19-32)39(4-2)27-29-11-9-15-36(25-29)47(43,44)45/h5-25H,3-4,26-27H2,1-2H3,(H-,40,41,42,43,44,45) SRRJCDUOSQWHGS-UHFFFAOYSA-N belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine. Phenylbenzamines Organic compounds Benzenoids Benzene and substituted derivatives Phenylmethylamines Aromatic homomonocyclic compounds 1-sulfo,2-unsubstituted aromatic compounds Aniline and substituted anilines Aralkylamines Azomethines Benzenesulfonic acids and derivatives Benzenesulfonyl compounds Benzylamines Dialkylarylamines Diphenylmethanes Hydrocarbon derivatives Organic oxides Organic zwitterions Organopnictogen compounds Organosulfonic acids Propargyl-type 1,3-dipolar organic compounds Secondary ketimines Sulfonyls 1-sulfo,2-unsubstituted aromatic compound Amine Aniline or substituted anilines Aralkylamine Aromatic homomonocyclic compound Arylsulfonic acid or derivatives Azomethine Benzenesulfonate Benzenesulfonyl group Benzylamine Dialkylarylamine Diphenylmethane Hydrocarbon derivative Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organic sulfonic acid or derivatives Organic zwitterion Organonitrogen compound Organopnictogen compound Organosulfonic acid Organosulfonic acid or derivatives Organosulfur compound Phenylbenzamine Propargyl-type 1,3-dipolar organic compound Secondary ketimine Sulfonyl Tertiary aliphatic/aromatic amine Tertiary amine logp 1.91 ALOGPS logs -7.62 ALOGPS solubility 1.75e-05 g/l ALOGPS logp 4.78 ChemAxon pka_strongest_acidic -2.2 ChemAxon pka_strongest_basic 3.52 ChemAxon iupac 3-{[ethyl({4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene})azaniumyl]methyl}benzene-1-sulfonate ChemAxon average_mass 668.822 ChemAxon mono_mass 668.201478274 ChemAxon smiles CCN(CC1=CC=CC(=C1)S(O)(=O)=O)C1=CC=C(C=C1)C(C1=CC=CC=C1)=C1C=CC(C=C1)=[N+](CC)CC1=CC(=CC=C1)S([O-])(=O)=O ChemAxon formula C37H36N2O6S2 ChemAxon inchi InChI=1S/C37H36N2O6S2/c1-3-38(26-28-10-8-14-35(24-28)46(40,41)42)33-20-16-31(17-21-33)37(30-12-6-5-7-13-30)32-18-22-34(23-19-32)39(4-2)27-29-11-9-15-36(25-29)47(43,44)45/h5-25H,3-4,26-27H2,1-2H3,(H-,40,41,42,43,44,45) ChemAxon inchikey SRRJCDUOSQWHGS-UHFFFAOYSA-N ChemAxon polar_surface_area 117.82 ChemAxon refractivity 210.42 ChemAxon polarizability 72.31 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 7 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 14134 Specdb::MsMs 297166 Specdb::MsMs 297167 Specdb::MsMs 297168 Specdb::MsMs 338620 Specdb::MsMs 338621 Specdb::MsMs 338622 Specdb::MsMs 2463039 Specdb::MsMs 2463040 Specdb::MsMs 2463041 Specdb::MsMs 2499440 Specdb::MsMs 2499441 Specdb::MsMs 2499442 HMDB32768 #<Reference:0x000055ce32fbf210>