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

• ChemBase ID: 244557
• Molecular Formular: C10H13ClO4S
• Molecular Mass: 264.72582
• Monoisotopic Mass: 264.02230758
• SMILES: S(=O)(=O)(c1cc(COCCOC)ccc1)Cl
• Canonical SMILES: COCCOCc1cccc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C10H13ClO4S/c1-14-5-6-15-8-9-3-2-4-10(7-9)16(11,12)13/h2-4,7H,5-6,8H2,1H3
• InChIKey: IMVJCTUVFUCMAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12065721
• PubChem SID: 164300467
• PubChem CID: 43805957

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.74835
• LogD (pH = 7.4): 1.74835
• Log P: 1.74835
• Molar Refractivity: 62.8628 cm^3
• Polarizability: 25.18397 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.277

Product Information

• Purity: 95%