2-hydroxy-5-methoxybenzene-1-sulfonyl chloride

• ChemBase ID: 236981
• Molecular Formular: C7H7ClO4S
• Molecular Mass: 222.64608
• Monoisotopic Mass: 221.97535738
• SMILES: S(=O)(=O)(c1cc(ccc1O)OC)Cl
• Canonical SMILES: COc1ccc(c(c1)S(=O)(=O)Cl)O
• InChI: InChI=1S/C7H7ClO4S/c1-12-5-2-3-6(9)7(4-5)13(8,10)11/h2-4,9H,1H3
• InChIKey: LWWOHCUQNFEGCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-methoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-hydroxy-5-methoxybenzenesulfonyl chloride
• Synonyms: 2-hydroxy-5-methoxybenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD18397166
• PubChem SID: 164292891
• PubChem CID: 55279923

CALCULATED PROPERTIES

• Acid pKa: 7.9482527
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1067808
• LogD (pH = 7.4): 2.0011177
• Log P: 2.1083124
• Molar Refractivity: 48.6963 cm^3
• Polarizability: 19.63837 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.398

Product Information

• Purity: 95%