5-(chlorylsulfanyl)-2-hydroxybenzoic acid

• ChemBase ID: 297468
• Molecular Formular: C7H5ClO5S
• Molecular Mass: 236.6296
• Monoisotopic Mass: 235.95462194
• SMILES: c1cc(c(cc1S[Cl](=O)=O)C(=O)O)O
• Canonical SMILES: O=[Cl](=O)Sc1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C7H5ClO5S/c9-6-2-1-4(14-8(12)13)3-5(6)7(10)11/h1-3,9H,(H,10,11)
• InChIKey: LTQFGBDVGOKHEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chlorylsulfanyl)-2-hydroxybenzoic acid
• IUPAC Traditional name: 5-(chlorylsulfanyl)-2-hydroxybenzoic acid
• Synonyms: 5-Chlorosulfonyl-2-hydroxybenzoic acid; 5-(Chlorosulfonyl)salicylic acid; 5-(磺酰氯)水杨酸

Database IDs

• CAS Number: 17243-13-9
• MDL Number: MFCD00052974
• PubChem SID: 180682999
• PubChem CID: 73995217

CALCULATED PROPERTIES

• Acid pKa: 2.5788915
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.27051702
• LogD (pH = 7.4): -0.95241076
• Log P: 2.5554535
• Molar Refractivity: 49.4893 cm^3
• Polarizability: 19.639061 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171-174°C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN2923
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 29-34
• Safety Statements: 7/8-20-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%