2-fluoro-4-(2-methoxyethoxy)-5-nitrobenzene-1-sulfonyl chloride

• ChemBase ID: 272492
• Molecular Formular: C9H9ClFNO6S
• Molecular Mass: 313.6872632
• Monoisotopic Mass: 312.98231391
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1F)OCCOC)Cl
• Canonical SMILES: COCCOc1cc(F)c(cc1[N+](=O)[O-])S(=O)(=O)Cl
• InChI: InChI=1S/C9H9ClFNO6S/c1-17-2-3-18-8-4-6(11)9(19(10,15)16)5-7(8)12(13)14/h4-5H,2-3H2,1H3
• InChIKey: APEHKXGUFPRTFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-(2-methoxyethoxy)-5-nitrobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-fluoro-4-(2-methoxyethoxy)-5-nitrobenzenesulfonyl chloride
• Synonyms: 2-fluoro-4-(2-methoxyethoxy)-5-nitrobenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD12446124
• PubChem SID: 164328402
• PubChem CID: 43134378

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 18.122906
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.7975882
• LogD (pH = 7.4): 1.7975882
• Log P: 1.7975882
• Molar Refractivity: 65.3 cm^3
• Polarizability: 25.26237 Å^3
• Polar Surface Area: 98.42 Å^2
• Rotatable Bonds: 6

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.066

Product Information

• Purity: 95%