N-[(3-fluorophenyl)methyl]-N-methylaminosulfonamide

• ChemBase ID: 267568
• Molecular Formular: C8H11FN2O2S
• Molecular Mass: 218.2485432
• Monoisotopic Mass: 218.05252682
• SMILES: S(=O)(=O)(N(Cc1cc(F)ccc1)C)N
• Canonical SMILES: Fc1cccc(c1)CN(S(=O)(=O)N)C
• InChI: InChI=1S/C8H11FN2O2S/c1-11(14(10,12)13)6-7-3-2-4-8(9)5-7/h2-5H,6H2,1H3,(H2,10,12,13)
• InChIKey: MTNUKOMLMCLFRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-fluorophenyl)methyl]-N-methylaminosulfonamide
• IUPAC Traditional name: N-[(3-fluorophenyl)methyl]-N-methylaminosulfonamide
• Synonyms: N-[(3-fluorophenyl)methyl]-N-methylaminosulfonamide

Database IDs

• MDL Number: MFCD11205213
• PubChem SID: 164323478
• PubChem CID: 43132044

CALCULATED PROPERTIES

• Acid pKa: 11.461616
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.32322285
• LogD (pH = 7.4): 0.32318988
• Log P: 0.32322326
• Molar Refractivity: 51.464 cm^3
• Polarizability: 20.590153 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.104

Product Information

• Purity: 95%