4-Methylsulfinylbutyl glucosinolate

Catalog Number	ACM21414415
CAS Number	21414-41-5
Structure
Synonyms	1-Thio-β-D-glucopyranose 1-[N-(hydroxysulfonyloxy)-5-(methylsulfinyl)pentanimidate]
Molecular Weight	437.5
InChI	InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8+/t7-,9-,10+,11-,12+,25/m1/s1
InChI Key	GMMLNKINDDUDCF-RFOBZYEESA-N
Complexity	593
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	5
Exact Mass	437.04840945
Heavy Atom Count	26
Hydrogen Bond Acceptor Count	13
Hydrogen Bond Donor Count	5
Isomeric SMILES	CS(=O)CCCC/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Monoisotopic Mass	437.04840945
PhysicalState	Powder
Rotatable Bond Count	10
Topological Polar Surface Area	236 Ų

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