2-(propane-2-sulfonyl)aniline

• ChemBase ID: 70705
• Molecular Formular: C9H13NO2S
• Molecular Mass: 199.27002
• Monoisotopic Mass: 199.06669966
• SMILES: c1(c(cccc1)S(=O)(=O)C(C)C)N
• Canonical SMILES: Nc1ccccc1S(=O)(=O)C(C)C
• InChI: InChI=1S/C9H13NO2S/c1-7(2)13(11,12)9-6-4-3-5-8(9)10/h3-7H,10H2,1-2H3
• InChIKey: GMLAMRMKROYXNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propane-2-sulfonyl)aniline
• IUPAC Traditional name: 2-(propane-2-sulfonyl)aniline
• Synonyms: 1-Amino-2-(isopropylsulphonyl)benzene; 1-Amino-2-(isopropylsulphonyl)benzene; 2-(Isopropylsulphonyl)aniline 98%; 2-(propane-2-sulfonyl)aniline

Database IDs

• CAS Number: 76697-50-2
• MDL Number: MFCD08445603
• PubChem SID: 162036418
• PubChem CID: 12646366

CALCULATED PROPERTIES

• Acid pKa: 17.757538
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0623713
• LogD (pH = 7.4): 1.0623896
• Log P: 1.0623899
• Molar Refractivity: 53.7634 cm^3
• Polarizability: 21.134281 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.612

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%