3-(ethanesulfonyl)-4-fluorobenzene-1-sulfonyl chloride

• ChemBase ID: 284833
• Molecular Formular: C8H8ClFO4S2
• Molecular Mass: 286.7281232
• Monoisotopic Mass: 285.95365664
• SMILES: S(=O)(=O)(c1cc(S(=O)(=O)CC)c(cc1)F)Cl
• Canonical SMILES: CCS(=O)(=O)c1cc(ccc1F)S(=O)(=O)Cl
• InChI: InChI=1S/C8H8ClFO4S2/c1-2-15(11,12)8-5-6(16(9,13)14)3-4-7(8)10/h3-5H,2H2,1H3
• InChIKey: PTSPVANPLZKMPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(ethanesulfonyl)-4-fluorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-(ethanesulfonyl)-4-fluorobenzenesulfonyl chloride
• Synonyms: 3-(ethanesulfonyl)-4-fluorobenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD20502263
• PubChem SID: 180670364
• PubChem CID: 54596111

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4115565
• LogD (pH = 7.4): 1.4115565
• Log P: 1.4115565
• Molar Refractivity: 59.1378 cm^3
• Polarizability: 24.139595 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.673

Product Information

• Purity: 95%