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2-Formylbenzenesulfonic acid sodium salt hydrate

2-Formylbenzenesulfonic acid sodium salt hydrate - CAS 305808-14-4

Catalog:	BB020648
Product Name:	2-Formylbenzenesulfonic acid sodium salt hydrate
CAS:	305808-14-4
Synonyms:	sodium;2-formylbenzenesulfonate;hydrate

Technical Data

Patents

Computed Properties

IUPAC Name:	sodium;2-formylbenzenesulfonate;hydrate
Description:	2-Formylbenzenesulfonic acid sodium salt hydrate (CAS# 305808-14-4 ) is a useful research chemical.
Molecular Weight:	208.17 (anhydrous basis)
Molecular Formula:	C7H7NaO5S
Canonical SMILES:	C1=CC=C(C(=C1)C=O)S(=O)(=O)[O-].O.[Na+]
InChI:	InChI=1S/C7H6O4S.Na.H2O/c8-5-6-3-1-2-4-7(6)12(9,10)11;;/h1-5H,(H,9,10,11);;1H2/q;+1;/p-1
InChI Key:	MGFBXWRKSPLCAK-UHFFFAOYSA-M
Appearance:	Solid
MDL:	MFCD00007478
LogP:	1.35540

Publication Number	Title	Priority Date
EP-2240444-A1	Compounds having crth2 antagonist activity	20080122
US-2009192195-A1	Compounds Having CRTH2 Antagonist Activity	20080122
US-8168673-B2	Compounds having CRTH2 antagonist activity	20080122
WO-2009093029-A1	Compounds having crth2 antagonist activity	20080122
AU-2001290131-B2	Carbamic acid compounds comprising a sulfonamide linkage as HDAC inhibitors	20000929

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Complexity:	256
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	3
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	225.99118878
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	225.99118878
Rotatable Bond Count:	2
Topological Polar Surface Area:	83.6
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0