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1300-61-4 | Benzoic acid, 2-hydroxy-5-sulfo-, sodium salt, hydrate (1:1:2)
CAS No: 1300-61-4 Catalog No: AG000TVX MDL No:
Product Description
Catalog Number:
AG000TVX
Chemical Name:
Benzoic acid, 2-hydroxy-5-sulfo-, sodium salt, hydrate (1:1:2)
CAS Number:
1300-61-4
Molecular Formula:
C7H9NaO8S
Molecular Weight:
276.1963
IUPAC Name:
sodium;2-sulfooxybenzoate;dihydrate
InChI:
InChI=1S/C7H6O6S.Na.2H2O/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12;;;/h1-4H,(H,8,9)(H,10,11,12);;2*1H2/q;+1;;/p-1
InChI Key:
SZEQIYURCKBEDK-UHFFFAOYSA-M
SMILES:
[O-]C(=O)c1cc(ccc1O)S(=O)(=O)O.O.O.[Na+]
Properties
Complexity:
308
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
275.992g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
276.191g/mol
Monoisotopic Mass:
275.992g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
114A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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