4-(chlorosulfonyl)-2-hydroxybenzoic acid

• ChemBase ID: 802260
• Molecular Formular: C7H5ClO5S
• Molecular Mass: 236.6296
• Monoisotopic Mass: 235.95462194
• SMILES: c1(C(=O)O)c(cc(cc1)S(=O)(=O)Cl)O
• Canonical SMILES: OC(=O)c1ccc(cc1O)S(=O)(=O)Cl
• InChI: InChI=1S/C7H5ClO5S/c8-14(12,13)4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)
• InChIKey: JVXZKJYMVWASCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chlorosulfonyl)-2-hydroxybenzoic acid
• IUPAC Traditional name: 4-(chlorosulfonyl)-2-hydroxybenzoic acid
• Synonyms: 4-(CHLOROSULFONYL)-2-HYDROXYBENZOIC ACID

Database IDs

• CAS Number: 98273-15-5

CALCULATED PROPERTIES

• Acid pKa: 2.1743865
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1912951
• LogD (pH = 7.4): -1.5972964
• Log P: 1.9235665
• Molar Refractivity: 49.4893 cm^3
• Polarizability: 19.574543 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%