1.0 2010-04-08 22:13:17 UTC 2015-07-20 23:41:09 UTC FDB017765 6-(Methylsulfonyl)hexyl glucosinolate Present in crucifers 6-(Methylsulfonyl)hexyl glucosinolate C14H27NO11S3 481.559 481.074622781 {[(E)-(7-methanesulfonyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}heptylidene)amino]oxy}sulfonic acid [(E)-(7-methanesulfonyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}heptylidene)amino]oxysulfonic acid 74542-18-0 CS(=O)(=O)CCCCCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O InChI=1S/C14H27NO11S3/c1-28(20,21)7-5-3-2-4-6-10(15-26-29(22,23)24)27-14-13(19)12(18)11(17)9(8-16)25-14/h9,11-14,16-19H,2-8H2,1H3,(H,22,23,24)/b15-10+ ILRMEXURGOFHMQ-XNTDXEJSSA-N belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Alkylglucosinolates Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aliphatic heteromonocyclic compounds Hydrocarbon derivatives Monothioacetals Organic oxides Organic sulfuric acids and derivatives Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Sulfenyl compounds Sulfones Thioglycosides Alcohol Aliphatic heteromonocyclic compound Alkylglucosinolate Glycosyl compound Hydrocarbon derivative Monothioacetal Organic nitrogen compound Organic oxide Organic sulfuric acid or derivatives Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Organosulfur compound Oxacycle Oxane Polyol Primary alcohol S-glycosyl compound Secondary alcohol Sulfenyl compound Sulfone Sulfonyl logp -1.29 ALOGPS logs -2.17 ALOGPS solubility 3.25e+00 g/l ALOGPS logp -3.6 ChemAxon pka_strongest_acidic -3.5 ChemAxon pka_strongest_basic -0.38 ChemAxon iupac {[(E)-(7-methanesulfonyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}heptylidene)amino]oxy}sulfonic acid ChemAxon average_mass 481.559 ChemAxon mono_mass 481.074622781 ChemAxon smiles CS(=O)(=O)CCCCCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O ChemAxon formula C14H27NO11S3 ChemAxon inchi InChI=1S/C14H27NO11S3/c1-28(20,21)7-5-3-2-4-6-10(15-26-29(22,23)24)27-14-13(19)12(18)11(17)9(8-16)25-14/h9,11-14,16-19H,2-8H2,1H3,(H,22,23,24)/b15-10+ ChemAxon inchikey ILRMEXURGOFHMQ-XNTDXEJSSA-N ChemAxon polar_surface_area 200.25 ChemAxon refractivity 102.57 ChemAxon polarizability 46.58 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 11 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 25359 Specdb::CMs 45810 Specdb::CMs 160221 Specdb::MsMs 53694 Specdb::MsMs 53695 Specdb::MsMs 53696 Specdb::MsMs 112992 Specdb::MsMs 112993 Specdb::MsMs 112994 Specdb::MsMs 3053015 Specdb::MsMs 3053016 Specdb::MsMs 3053017 Specdb::MsMs 3114302 Specdb::MsMs 3114303 Specdb::MsMs 3114304 Specdb::NmrOneD 26282 Specdb::NmrOneD 26283 Specdb::NmrOneD 26284 Specdb::NmrOneD 26285 Specdb::NmrOneD 26286 Specdb::NmrOneD 26287 Specdb::NmrOneD 26288 Specdb::NmrOneD 26289 Specdb::NmrOneD 26290 Specdb::NmrOneD 26291 Specdb::NmrOneD 26292 Specdb::NmrOneD 26293 Specdb::NmrOneD 26294 Specdb::NmrOneD 26295 Specdb::NmrOneD 26296 Specdb::NmrOneD 26297 Specdb::NmrOneD 26298 Specdb::NmrOneD 26299 Specdb::NmrOneD 26300 Specdb::NmrOneD 26301 HMDB38411 #<Reference:0x000055ce318d7138>