3-[(2-methoxyethanesulfonyl)methyl]benzene-1-sulfonyl chloride

• ChemBase ID: 244475
• Molecular Formular: C10H13ClO5S2
• Molecular Mass: 312.79022
• Monoisotopic Mass: 311.9892932
• SMILES: S(=O)(=O)(c1cc(CS(=O)(=O)CCOC)ccc1)Cl
• Canonical SMILES: COCCS(=O)(=O)Cc1cccc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C10H13ClO5S2/c1-16-5-6-17(12,13)8-9-3-2-4-10(7-9)18(11,14)15/h2-4,7H,5-6,8H2,1H3
• InChIKey: DXIDCEXITMAADO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methoxyethanesulfonyl)methyl]benzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-[(2-methoxyethanesulfonyl)methyl]benzenesulfonyl chloride
• Synonyms: 3-[(2-methoxyethanesulfonyl)methyl]benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD19628858
• PubChem SID: 164300385
• PubChem CID: 63995084

CALCULATED PROPERTIES

• Acid pKa: 17.537275
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.62720734
• LogD (pH = 7.4): 0.62720734
• Log P: 0.62720734
• Molar Refractivity: 69.8037 cm^3
• Polarizability: 28.743246 Å^3
• Polar Surface Area: 77.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): -1.209

Product Information

• Purity: 95%