3-formyl-4-methoxybenzene-1-sulfonyl chloride

• ChemBase ID: 247918
• Molecular Formular: C8H7ClO4S
• Molecular Mass: 234.65678
• Monoisotopic Mass: 233.97535738
• SMILES: S(=O)(=O)(c1cc(c(cc1)OC)C=O)Cl
• Canonical SMILES: O=Cc1cc(ccc1OC)S(=O)(=O)Cl
• InChI: InChI=1S/C8H7ClO4S/c1-13-8-3-2-7(14(9,11)12)4-6(8)5-10/h2-5H,1H3
• InChIKey: GVTGQNYTTLKHTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-formyl-4-methoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-formyl-4-methoxybenzenesulfonyl chloride
• Synonyms: 3-formyl-4-methoxybenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD19200269
• PubChem SID: 164303828
• PubChem CID: 22007190

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4743799
• LogD (pH = 7.4): 1.4743799
• Log P: 1.4743799
• Molar Refractivity: 53.2994 cm^3
• Polarizability: 20.91385 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.193

Product Information

• Purity: 95%