Compound Summary for: CID 23687319     Try the new version summary page

Molecular Formula: C6H7NaO6   Molecular Weight: 198.105949   InChIKey: QNSCGSPRKIPKTN-RKJRWTFHSA-N
Compound Information
CID 23687319
Create Date: 2008-02-05
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 198.105949 [g/mol]
Molecular FormulaC6H7NaO6
H-Bond Donor3
H-Bond Acceptor6
Rotatable Bond Count2
Exact Mass198.014032
MonoIsotopic Mass198.014032
Topological Polar Surface Area110
Heavy Atom Count13
Formal Charge0
Complexity237
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Descriptors
IUPAC Namesodium;(2R)-2-[(2R)-4,5-dihydroxy-3-oxofuran-2-yl]-2-hydroxyethanolate
InChIInChI=1S/C6H7O6.Na/c7-1-2(8)5-3(9)4(10)6(11)12-5;/h2,5,8,10-11H,1H2;/q-1;+1/t2-,5-;/m1./s1
InChIKeyQNSCGSPRKIPKTN-RKJRWTFHSA-N
Canonical SMILESC(C(C1C(=O)C(=C(O1)O)O)O)[O-].[Na+]
Isomeric SMILESC([C@H]([C@@H]1C(=O)C(=C(O1)O)O)O)[O-].[Na+]
Old Version Substance Information