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85409-89-8 | CALCIUM BIS(BUTYLNAPHTHALENESULFONATE)
CAS No: 85409-89-8 Catalog No: AG004SX9 MDL No:
Product Description
Catalog Number:
AG004SX9
Chemical Name:
CALCIUM BIS(BUTYLNAPHTHALENESULFONATE)
CAS Number:
85409-89-8
Molecular Formula:
C28H30CaO6S2
Molecular Weight:
566.7422
IUPAC Name:
calcium;2-butylnaphthalene-1-sulfonate
InChI:
InChI=1S/2C14H16O3S.Ca/c2*1-2-3-6-12-10-9-11-7-4-5-8-13(11)14(12)18(15,16)17;/h2*4-5,7-10H,2-3,6H2,1H3,(H,15,16,17);/q;;+2/p-2
InChI Key:
XZYVVRNVJHDYBH-UHFFFAOYSA-L
SMILES:
CCCCc1ccc2c(c1S(=O)(=O)[O-])cccc2.CCCCc1ccc2c(c1S(=O)(=O)[O-])cccc2.[Ca+2]
EC Number:
287-161-2
Properties
Complexity:
344
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
566.111g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
566.74g/mol
Monoisotopic Mass:
566.111g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
131A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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