3-methylbenzene-1-sulfonamide

• ChemBase ID: 252131
• Molecular Formular: C7H9NO2S
• Molecular Mass: 171.21686
• Monoisotopic Mass: 171.03539953
• SMILES: S(=O)(=O)(c1cc(ccc1)C)N
• Canonical SMILES: Cc1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C7H9NO2S/c1-6-3-2-4-7(5-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)
• InChIKey: NVZINPVISUVPHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbenzene-1-sulfonamide
• IUPAC Traditional name: M-methylbenzenesulfonamide
• Synonyms: 3-methylbenzenesulfonamide

Database IDs

• CAS Number: 1899-94-1
• MDL Number: MFCD04066695
• PubChem SID: 164308041
• PubChem CID: 74697

CALCULATED PROPERTIES

• Acid pKa: 10.27744
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0926915
• LogD (pH = 7.4): 1.0921881
• Log P: 1.092698
• Molar Refractivity: 43.2571 cm^3
• Polarizability: 17.380777 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 0.804

Product Information

• Purity: 95%