4-(3-methoxypropanesulfonyl)aniline

• ChemBase ID: 275101
• Molecular Formular: C10H15NO3S
• Molecular Mass: 229.296
• Monoisotopic Mass: 229.07726435
• SMILES: S(=O)(=O)(c1ccc(N)cc1)CCCOC
• Canonical SMILES: COCCCS(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C10H15NO3S/c1-14-7-2-8-15(12,13)10-5-3-9(11)4-6-10/h3-6H,2,7-8,11H2,1H3
• InChIKey: BLPNTHKVBBORLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methoxypropanesulfonyl)aniline
• IUPAC Traditional name: 4-(3-methoxypropanesulfonyl)aniline
• Synonyms: 4-[(3-methoxypropane)sulfonyl]aniline

Database IDs

• MDL Number: MFCD14643845
• PubChem SID: 164331011
• PubChem CID: 54593519

CALCULATED PROPERTIES

• Acid pKa: 19.162207
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.14970051
• LogD (pH = 7.4): 0.14980058
• Log P: 0.14980185
• Molar Refractivity: 60.5879 cm^3
• Polarizability: 23.683126 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.559

Product Information

• Purity: 95%