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70644-44-9 | disodium 4-[(4-methylpentan-2-yl)oxy]-4-oxo-3-sulfonatobutanoate
CAS No: 70644-44-9 Catalog No: AG005H71 MDL No:
Product Description
Catalog Number:
AG005H71
Chemical Name:
disodium 4-[(4-methylpentan-2-yl)oxy]-4-oxo-3-sulfonatobutanoate
CAS Number:
70644-44-9
Molecular Formula:
C10H16Na2O7S
Molecular Weight:
326.2744
IUPAC Name:
methyl 2,2,6,6-tetramethyl-1,3-dihydropyridine-4-carboxylate
InChI:
InChI=1S/C11H19NO2/c1-10(2)6-8(9(13)14-5)7-11(3,4)12-10/h6,12H,7H2,1-5H3
InChI Key:
DLCYEHVZFWZKKD-UHFFFAOYSA-N
SMILES:
CC(CC(OC(=O)C(S(=O)(=O)[O-])CC(=O)[O-])C)C.[Na+].[Na+]
Properties
Complexity:
277
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
197.142g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
197.278g/mol
Monoisotopic Mass:
197.142g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
38.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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