5-Sulfosalicylic acid hydrate - CAS 304851-84-1

Catalog:	BB020616
Product Name:	5-Sulfosalicylic acid hydrate
CAS:	304851-84-1
Synonyms:	2-hydroxy-5-sulfobenzoic acid;hydrate

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Computed Properties

IUPAC Name:	2-hydroxy-5-sulfobenzoic acid;hydrate
Description:	5-Sulfosalicylic acid hydrate (CAS# 304851-84-1 ) is a useful research chemical.
Molecular Weight:	218.18 (anhydrous basis)
Molecular Formula:	C7H8O7S
Canonical SMILES:	C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)O.O
InChI:	InChI=1S/C7H6O6S.H2O/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;/h1-3,8H,(H,9,10)(H,11,12,13);1H2
InChI Key:	PAUDQWJTTVPGHZ-UHFFFAOYSA-N
Boiling Point:	623.3 °C at 760 mmHg
Purity:	95 %
Appearance:	Solid
MDL:	MFCD00192459
LogP:	1.35360

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Related Functional Groups

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[832739-73-8]
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[5310-68-9]
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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	316
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	2
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	235.99907376
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	7
Hydrogen Bond Donor Count:	4
Isotope Atom Count:	0
Monoisotopic Mass:	235.99907376
Rotatable Bond Count:	2
Topological Polar Surface Area:	121 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0