Synonyms
Iron(3+);4-methylbenzenesulfonate;hexahydrate
IUPAC Name
iron(3+);4-methylbenzenesulfonate;hexahydrate;
Molecular Weight
677.5
Molecular Formula
C21H33FeO15S3
Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].O.O.O.O.O.O.[Fe+3]
InChI
InChI=1S/3C7H8O3S.Fe.6H2O/c3*1-6-2-4-7(5-3-6)11(8,9)10;/h3*2-5H,1H3,(H,8,9,10);6*1H2/q;+3;/p-3
InChI Key
FACZRMXNSYHQMG-UHFFFAOYSA-K
Purity
98%
Complexity
193
Covalently-Bonded Unit Count
10
Exact Mass
677.033094
H-Bond Acceptor
15
H-Bond Donor
6
Heavy Atom Count
40
Monoisotopic Mass
677.033094
Rotatable Bond Count
0
Topological Polar Surface Area
203 Ų
