5-methanesulfonyl-2-methoxybenzene-1-sulfonyl chloride

• ChemBase ID: 284842
• Molecular Formular: C8H9ClO5S2
• Molecular Mass: 284.73706
• Monoisotopic Mass: 283.95799307
• SMILES: S(=O)(=O)(c1cc(S(=O)(=O)C)ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)Cl)S(=O)(=O)C
• InChI: InChI=1S/C8H9ClO5S2/c1-14-7-4-3-6(15(2,10)11)5-8(7)16(9,12)13/h3-5H,1-2H3
• InChIKey: YTXALTVDBABPNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10034236
• PubChem SID: 180670373
• PubChem CID: 43151386

CALCULATED PROPERTIES

• Acid pKa: 19.697231
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.60218614
• LogD (pH = 7.4): 0.60218614
• Log P: 0.60218614
• Molar Refractivity: 60.719 cm^3
• Polarizability: 25.069233 Å^3
• Polar Surface Area: 77.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.126

Product Information

• Purity: 95%