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

• ChemBase ID: 274057
• Molecular Formular: C7H9FN2O2S
• Molecular Mass: 204.2219632
• Monoisotopic Mass: 204.03687676
• SMILES: S(=O)(=O)(c1cc(c(cc1)F)CN)N
• Canonical SMILES: NCc1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C7H9FN2O2S/c8-7-2-1-6(13(10,11)12)3-5(7)4-9/h1-3H,4,9H2,(H2,10,11,12)
• InChIKey: QIDSKURYVCYEIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17167261
• PubChem SID: 164329967
• PubChem CID: 50989743

CALCULATED PROPERTIES

• Acid pKa: 9.784424
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8208537
• LogD (pH = 7.4): -1.2032819
• Log P: -0.31269756
• Molar Refractivity: 46.9057 cm^3
• Polarizability: 18.7321 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.354

Product Information

• Purity: 95%