(3-aminophenyl)methanesulfonamide

• ChemBase ID: 31764
• Molecular Formular: C7H10N2O2S
• Molecular Mass: 186.2315
• Monoisotopic Mass: 186.04629857
• SMILES: S(=O)(=O)(Cc1cc(N)ccc1)N
• Canonical SMILES: Nc1cccc(c1)CS(=O)(=O)N
• InChI: InChI=1S/C7H10N2O2S/c8-7-3-1-2-6(4-7)5-12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)
• InChIKey: STKNXTNVBKLVRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-aminophenyl)methanesulfonamide
• IUPAC Traditional name: (3-aminophenyl)methanesulfonamide
• Synonyms: (3-Amino-phenyl)-methanesulfonamide; (3-aminophenyl)methanesulfonamide; 1-(3-aminophenyl)methanesulfonamide

Database IDs

• CAS Number: 344750-15-8
• MDL Number: MFCD08436680
• PubChem SID: 160995071
• PubChem CID: 13266255

CALCULATED PROPERTIES

• Acid pKa: 11.146995
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5011407
• LogD (pH = 7.4): -0.48775628
• Log P: -0.48751312
• Molar Refractivity: 47.5037 cm^3
• Polarizability: 18.645765 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): -0.953

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%