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133167-77-8 | Benzenesulfonic acid, 4-[(1,3-dioxobutyl)amino]-5-methoxy-2-methyl-, sodium salt (1:1)
CAS No: 133167-77-8 Catalog No: AG0014CH MDL No:MFCD03788288
Product Description
Catalog Number:
AG0014CH
Chemical Name:
Benzenesulfonic acid, 4-[(1,3-dioxobutyl)amino]-5-methoxy-2-methyl-, sodium salt (1:1)
CAS Number:
133167-77-8
Molecular Formula:
C12H14NNaO6S
Molecular Weight:
323.2974
MDL Number:
MFCD03788288
IUPAC Name:
sodium;5-methoxy-2-methyl-4-(3-oxobutanoylamino)benzenesulfonate
InChI:
InChI=1S/C12H15NO6S.Na/c1-7-4-9(13-12(15)5-8(2)14)10(19-3)6-11(7)20(16,17)18;/h4,6H,5H2,1-3H3,(H,13,15)(H,16,17,18);/q;+1/p-1
InChI Key:
ZAUOYAYGXONHDV-UHFFFAOYSA-M
SMILES:
COc1cc(c(cc1NC(=O)CC(=O)C)C)S(=O)(=O)[O-].[Na+]
Properties
Complexity:
475
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
323.044g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
323.295g/mol
Monoisotopic Mass:
323.044g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
121A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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