5-chloro-2-(2-methoxyethoxy)benzene-1-sulfonyl chloride

• ChemBase ID: 244608
• Molecular Formular: C9H10Cl2O4S
• Molecular Mass: 285.1443
• Monoisotopic Mass: 283.96768516
• SMILES: S(=O)(=O)(c1cc(ccc1OCCOC)Cl)Cl
• Canonical SMILES: COCCOc1ccc(cc1S(=O)(=O)Cl)Cl
• InChI: InChI=1S/C9H10Cl2O4S/c1-14-4-5-15-8-3-2-7(10)6-9(8)16(11,12)13/h2-3,6H,4-5H2,1H3
• InChIKey: PHGSDMXKGWEPRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(2-methoxyethoxy)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 5-chloro-2-(2-methoxyethoxy)benzenesulfonyl chloride
• Synonyms: 5-chloro-2-(2-methoxyethoxy)benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD16681756
• PubChem SID: 164300518
• PubChem CID: 57095179

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3189468
• LogD (pH = 7.4): 2.3189468
• Log P: 2.3189468
• Molar Refractivity: 62.5637 cm^3
• Polarizability: 25.306818 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38 - 40°C
• Hydrophobicity(logP): 0.832

Product Information

• Purity: 95%