5-(chlorosulfonyl)-2-hydroxybenzoic acid

• ChemBase ID: 10352
• Molecular Formular: C7H5ClO5S
• Molecular Mass: 236.6296
• Monoisotopic Mass: 235.95462194
• SMILES: c1c(ccc(c1C(=O)O)O)S(=O)(=O)Cl
• Canonical SMILES: OC(=O)c1cc(ccc1O)S(=O)(=O)Cl
• InChI: InChI=1S/C7H5ClO5S/c8-14(12,13)4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)
• InChIKey: SJXHSFSHNKFRLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chlorosulfonyl)-2-hydroxybenzoic acid
• IUPAC Traditional name: 5-(chlorosulfonyl)-2-hydroxybenzoic acid
• Synonyms: 5-(Chlorosulphonyl)salicylic acid; 5-(Chlorosulphonyl)-2-hydroxybenzoic acid; 5-Chlorosulfonyl-2-hydroxybenzoic acid; 5-Chlorosulfonyl-2-hydroxy-benzoic acid

Database IDs

• CAS Number: 17243-13-9
• MDL Number: MFCD00052974
• PubChem SID: 160973659
• PubChem CID: 2777240

CALCULATED PROPERTIES

• Acid pKa: 2.4275734
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0191802
• LogD (pH = 7.4): -1.5916458
• Log P: 1.9235665
• Molar Refractivity: 49.4893 cm^3
• Polarizability: 19.573275 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C; 168-174°C; 171-174°C
• Hydrophobicity(logP): 0.215

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%