3-(ethanesulfonyl)-4-fluorobenzene-1-sulfonamide

• ChemBase ID: 284834
• Molecular Formular: C8H10FNO4S2
• Molecular Mass: 267.2977032
• Monoisotopic Mass: 267.00352803
• SMILES: S(=O)(=O)(c1cc(S(=O)(=O)CC)c(cc1)F)N
• Canonical SMILES: CCS(=O)(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C8H10FNO4S2/c1-2-15(11,12)8-5-6(16(10,13)14)3-4-7(8)9/h3-5H,2H2,1H3,(H2,10,13,14)
• InChIKey: YWQQZFZPCPKLOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(ethanesulfonyl)-4-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: 3-(ethanesulfonyl)-4-fluorobenzenesulfonamide
• Synonyms: 3-(ethanesulfonyl)-4-fluorobenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD20502264
• PubChem SID: 180670365
• PubChem CID: 54596112

CALCULATED PROPERTIES

• Acid pKa: 9.394545
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.07123519
• LogD (pH = 7.4): 0.06740975
• Log P: 0.071284235
• Molar Refractivity: 57.1015 cm^3
• Polarizability: 23.324636 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.209

Product Information

• Purity: 95%