(4-aminophenyl)methanesulfonamide

• ChemBase ID: 253563
• Molecular Formular: C7H10N2O2S
• Molecular Mass: 186.2315
• Monoisotopic Mass: 186.04629857
• SMILES: S(=O)(=O)(Cc1ccc(N)cc1)N
• Canonical SMILES: Nc1ccc(cc1)CS(=O)(=O)N
• InChI: InChI=1S/C7H10N2O2S/c8-7-3-1-6(2-4-7)5-12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)
• InChIKey: NTYOKQYEVIDMCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-aminophenyl)methanesulfonamide
• IUPAC Traditional name: (4-aminophenyl)methanesulfonamide
• Synonyms: 1-(4-aminophenyl)methanesulfonamide

Database IDs

• CAS Number: 4403-84-3
• MDL Number: MFCD08436681
• PubChem SID: 164309473
• PubChem CID: 10821407

CALCULATED PROPERTIES

• Acid pKa: 11.258468
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5045835
• LogD (pH = 7.4): -0.48778558
• Log P: -0.48751312
• Molar Refractivity: 47.5037 cm^3
• Polarizability: 18.645727 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.953

Product Information

• Purity: 95%