4-(propane-1-sulfonyl)aniline

• ChemBase ID: 292094
• Molecular Formular: C9H13NO2S
• Molecular Mass: 199.27002
• Monoisotopic Mass: 199.06669966
• SMILES: Nc1ccc(S(=O)(=O)CCC)cc1
• Canonical SMILES: CCCS(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C9H13NO2S/c1-2-7-13(11,12)9-5-3-8(10)4-6-9/h3-6H,2,7,10H2,1H3
• InChIKey: UPYAKDAOBGDGJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propane-1-sulfonyl)aniline
• IUPAC Traditional name: 4-(propane-1-sulfonyl)aniline
• Synonyms: 4-(Propylsulfonyl)aniline

Database IDs

• CAS Number: 86810-78-8
• MDL Number: MFCD09936494
• PubChem SID: 180677625
• PubChem CID: 564671

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.016031
• LogD (pH = 7.4): 1.0161465
• Log P: 1.016148
• Molar Refractivity: 53.9516 cm^3
• Polarizability: 21.13204 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%