4-[(propane-2-sulfonyl)methyl]aniline

• ChemBase ID: 266362
• Molecular Formular: C10H15NO2S
• Molecular Mass: 213.2966
• Monoisotopic Mass: 213.08234973
• SMILES: S(=O)(=O)(Cc1ccc(N)cc1)C(C)C
• Canonical SMILES: CC(S(=O)(=O)Cc1ccc(cc1)N)C
• InChI: InChI=1S/C10H15NO2S/c1-8(2)14(12,13)7-9-3-5-10(11)6-4-9/h3-6,8H,7,11H2,1-2H3
• InChIKey: DDGGXSJRHALAOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(propane-2-sulfonyl)methyl]aniline
• IUPAC Traditional name: 4-[(propane-2-sulfonyl)methyl]aniline
• Synonyms: 4-[(propane-2-sulfonyl)methyl]aniline

Database IDs

• MDL Number: MFCD12801280
• PubChem SID: 164322272
• PubChem CID: 47002678

CALCULATED PROPERTIES

• Acid pKa: 19.82628
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.80375
• LogD (pH = 7.4): 0.82425815
• Log P: 0.8245261
• Molar Refractivity: 58.7644 cm^3
• Polarizability: 23.004896 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): -0.119

Product Information

• Purity: 95%