4-(butane-1-sulfonyl)aniline

• ChemBase ID: 292154
• Molecular Formular: C10H15NO2S
• Molecular Mass: 213.2966
• Monoisotopic Mass: 213.08234973
• SMILES: Nc1ccc(S(=O)(=O)CCCC)cc1
• Canonical SMILES: CCCCS(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C10H15NO2S/c1-2-3-8-14(12,13)10-6-4-9(11)5-7-10/h4-7H,2-3,8,11H2,1H3
• InChIKey: HBNSCBAEYVWNNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(butane-1-sulfonyl)aniline
• IUPAC Traditional name: 4-(butane-1-sulfonyl)aniline
• Synonyms: 4-(Butylsulfonyl)aniline

Database IDs

• CAS Number: 51770-72-0
• PubChem SID: 180677685
• PubChem CID: 3026808

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4605893
• LogD (pH = 7.4): 1.460715
• Log P: 1.4607166
• Molar Refractivity: 58.5526 cm^3
• Polarizability: 22.97048 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%