2-hydroxy-5-sulfobenzoic acid hydrate

• ChemBase ID: 148245
• Molecular Formular: C7H8O7S
• Molecular Mass: 236.19922
• Monoisotopic Mass: 235.9990736
• SMILES: c1cc(c(cc1S(=O)(=O)O)C(=O)O)O.O
• Canonical SMILES: OC(=O)c1cc(ccc1O)S(=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
• InChIKey: PAUDQWJTTVPGHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-sulfobenzoic acid hydrate
• IUPAC Traditional name: sulfosalicylic acid hydrate
• Synonyms: 5-Sulfosalicylic acid hydrate; 5-磺基水杨酸 水合物

Database IDs

• CAS Number: 304851-84-1
• EC Number: 202-555-6
• MDL Number: MFCD00192459
• PubChem SID: 24864326; 162242421
• PubChem CID: 665025

CALCULATED PROPERTIES

• Acid pKa: -2.807251
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.012149
• LogD (pH = 7.4): -4.7240524
• Log P: 1.1581701
• Molar Refractivity: 45.9176 cm^3
• Polarizability: 18.127308 Å^3
• Polar Surface Area: 111.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Linear Formula: HO3SC6H3-2-(OH)CO2H·xH2O

DETAILS

Sigma Aldrich - 390275

Packaging
100 g in poly bottle