Iron(III) p-toluenesulfonate hexahydrate

Catalog Number	ACM312619413-1
CAS	312619-41-3
Structure
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
Heavy Atom Count	40
Hydrogen Bond Acceptor Count	15
Hydrogen Bond Donor Count	6
Monoisotopic Mass	677.033094
Rotatable Bond Count	0
Topological Polar Surface Area	203 Ų