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85614-34-2 | Naphthalenesulfonicacid, tris(1-methylethyl)-, aluminum salt (9CI)
CAS No: 85614-34-2 Catalog No: AG004Q80 MDL No:
Product Description
Catalog Number:
AG004Q80
Chemical Name:
Naphthalenesulfonicacid, tris(1-methylethyl)-, aluminum salt (9CI)
CAS Number:
85614-34-2
Molecular Formula:
C57H75AlO9S3
Molecular Weight:
1027.3765
IUPAC Name:
aluminum;2,3,4-tri(propan-2-yl)naphthalene-1-sulfonate
InChI:
InChI=1S/3C19H26O3S.Al/c3*1-11(2)16-14-9-7-8-10-15(14)19(23(20,21)22)18(13(5)6)17(16)12(3)4;/h3*7-13H,1-6H3,(H,20,21,22);/q;;;+3/p-3
InChI Key:
RXOMEIOGUUGIDP-UHFFFAOYSA-K
SMILES:
CC(c1c(C(C)C)c(C(C)C)c(c2c1cccc2)S(=O)(=O)[O-])C.CC(c1c(C(C)C)c(C(C)C)c(c2c1cccc2)S(=O)(=O)[O-])C.CC(c1c(C(C)C)c(C(C)C)c(c2c1cccc2)S(=O)(=O)[O-])C.[Al+3]
EC Number:
287-919-2
Properties
Complexity:
476
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
1026.439g/mol
Formal Charge:
0
Heavy Atom Count:
70
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
1027.38g/mol
Monoisotopic Mass:
1026.439g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
197A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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