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14995-40-5 | Benzoic acid, 3-sulfo-, sodium salt (1:2)
CAS No: 14995-40-5 Catalog No: AG001M68 MDL No:
Product Description
Catalog Number:
AG001M68
Chemical Name:
Benzoic acid, 3-sulfo-, sodium salt (1:2)
CAS Number:
14995-40-5
Molecular Formula:
C7H5Na2O5S+
Molecular Weight:
247.1561
IUPAC Name:
disodium;3-sulfonatobenzoate;hydrate
InChI:
InChI=1S/C7H6O5S.2Na.H2O/c8-7(9)5-2-1-3-6(4-5)13(10,11)12;;;/h1-4H,(H,8,9)(H,10,11,12);;;1H2/q;2*+1;/p-2
InChI Key:
VODZKGQSNPCTAD-UHFFFAOYSA-L
SMILES:
[O-]C(=O)c1cccc(c1)S(=O)(=O)O.[Na+].[Na+]
EC Number:
239-081-4
Properties
Complexity:
270
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
263.968g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
264.159g/mol
Monoisotopic Mass:
263.968g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
107A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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