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

• ChemBase ID: 273823
• Molecular Formular: C10H15NO2S
• Molecular Mass: 213.2966
• Monoisotopic Mass: 213.08234973
• SMILES: S(=O)(=O)(Cc1cc(N)ccc1)C(C)C
• Canonical SMILES: Nc1cccc(c1)CS(=O)(=O)C(C)C
• InChI: InChI=1S/C10H15NO2S/c1-8(2)14(12,13)7-9-4-3-5-10(11)6-9/h3-6,8H,7,11H2,1-2H3
• InChIKey: JDNBKKYIGTYXPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(propane-2-sulfonyl)methyl]aniline
• IUPAC Traditional name: 3-[(propane-2-sulfonyl)methyl]aniline
• Synonyms: 3-[(propane-2-sulfonyl)methyl]aniline

Database IDs

• MDL Number: MFCD12801284
• PubChem SID: 164329733
• PubChem CID: 22501935

CALCULATED PROPERTIES

• Acid pKa: 19.888237
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8077767
• LogD (pH = 7.4): 0.8243111
• Log P: 0.8245261
• Molar Refractivity: 58.7644 cm^3
• Polarizability: 23.004934 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): -0.119

Product Information

• Purity: 95%