3-amino-N-tert-butyl-4-fluorobenzene-1-sulfonamide

• ChemBase ID: 278110
• Molecular Formular: C10H15FN2O2S
• Molecular Mass: 246.3017032
• Monoisotopic Mass: 246.08382695
• SMILES: S(=O)(=O)(c1cc(c(cc1)F)N)NC(C)(C)C
• Canonical SMILES: Fc1ccc(cc1N)S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C10H15FN2O2S/c1-10(2,3)13-16(14,15)7-4-5-8(11)9(12)6-7/h4-6,13H,12H2,1-3H3
• InChIKey: YBBCWGDMCUMJAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-tert-butyl-4-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-tert-butyl-4-fluorobenzenesulfonamide
• Synonyms: 3-amino-N-tert-butyl-4-fluorobenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD09900855
• PubChem SID: 164334020
• PubChem CID: 24270957

CALCULATED PROPERTIES

• Acid pKa: 9.807969
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1706629
• LogD (pH = 7.4): 1.1691875
• Log P: 1.1706883
• Molar Refractivity: 61.835 cm^3
• Polarizability: 23.843235 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 1.676

Product Information

• Purity: 95%