1.0 2010-04-08 22:13:26 UTC 2019-11-26 03:15:30 UTC FDB017979 Brassicanal C Alkaloid from Brassica oleracea (cabbage) inoculated with Pseudomonas cichorii. Brassicanal C is found in cauliflower and brassicas. (-)-Brassicanal C Methyl 3-formyl-1H-indole-2-sulfinate, 9CI C10H9NO3S 223.248 223.030313849 methyl 3-formyl-1H-indole-2-sulfinate methyl 3-formyl-1H-indole-2-sulfinate 137761-23-0 COS(=O)C1=C(C=O)C2=CC=CC=C2N1 InChI=1S/C10H9NO3S/c1-14-15(13)10-8(6-12)7-4-2-3-5-9(7)11-10/h2-6,11H,1H3 OWWULYVDNVCJLP-UHFFFAOYSA-N belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. Indoles Organic compounds Organoheterocyclic compounds Indoles and derivatives Indoles Aromatic heteropolycyclic compounds Aryl-aldehydes Azacyclic compounds Benzenoids Heteroaromatic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Organosulfur compounds Substituted pyrroles Sulfinic acids and derivatives Vinylogous amides Aldehyde Aromatic heteropolycyclic compound Aryl-aldehyde Azacycle Benzenoid Heteroaromatic compound Hydrocarbon derivative Indole Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Pyrrole Substituted pyrrole Sulfinic acid derivative Vinylogous amide logp 1.43 ALOGPS logs -1.64 ALOGPS solubility 5.17e+00 g/l ALOGPS melting_point Mp 150-151° logp 1.21 ChemAxon pka_strongest_acidic 9.36 ChemAxon pka_strongest_basic -6.7 ChemAxon iupac methyl 3-formyl-1H-indole-2-sulfinate ChemAxon average_mass 223.248 ChemAxon mono_mass 223.030313849 ChemAxon smiles COS(=O)C1=C(C=O)C2=CC=CC=C2N1 ChemAxon formula C10H9NO3S ChemAxon inchi InChI=1S/C10H9NO3S/c1-14-15(13)10-8(6-12)7-4-2-3-5-9(7)11-10/h2-6,11H,1H3 ChemAxon inchikey OWWULYVDNVCJLP-UHFFFAOYSA-N ChemAxon polar_surface_area 59.16 ChemAxon refractivity 58.61 ChemAxon polarizability 21.62 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 16101 Specdb::CMs 137720 Specdb::CMs 145454 Specdb::NmrOneD 27322 Specdb::NmrOneD 27323 Specdb::NmrOneD 27324 Specdb::NmrOneD 27325 Specdb::NmrOneD 27326 Specdb::NmrOneD 27327 Specdb::NmrOneD 27328 Specdb::NmrOneD 27329 Specdb::NmrOneD 27330 Specdb::NmrOneD 27331 Specdb::NmrOneD 27332 Specdb::NmrOneD 27333 Specdb::NmrOneD 27334 Specdb::NmrOneD 27335 Specdb::NmrOneD 27336 Specdb::NmrOneD 27337 Specdb::NmrOneD 27338 Specdb::NmrOneD 27339 Specdb::NmrOneD 27340 Specdb::NmrOneD 27341 Specdb::MsMs 49119 Specdb::MsMs 49120 Specdb::MsMs 49121 Specdb::MsMs 155250 Specdb::MsMs 155251 Specdb::MsMs 155252 Specdb::MsMs 2729677 Specdb::MsMs 2729678 Specdb::MsMs 2729679 Specdb::MsMs 2975336 Specdb::MsMs 2975337 Specdb::MsMs 2975338 HMDB38589 #<Reference:0x000055ce31827940> Brassicas Unknown generic 3705 Cauliflower Type 1 specific Brassica oleracea var. botrytis 3715