4-methanesulfinylaniline

• ChemBase ID: 261587
• Molecular Formular: C7H9NOS
• Molecular Mass: 155.21746
• Monoisotopic Mass: 155.04048491
• SMILES: S(=O)(c1ccc(N)cc1)C
• Canonical SMILES: Nc1ccc(cc1)S(=O)C
• InChI: InChI=1S/C7H9NOS/c1-10(9)7-4-2-6(8)3-5-7/h2-5H,8H2,1H3
• InChIKey: SULNLNVYOGZGNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfinylaniline
• IUPAC Traditional name: 4-methanesulfinylaniline
• Synonyms: 4-methanesulfinylaniline

Database IDs

• MDL Number: MFCD14631763
• PubChem SID: 164317497
• PubChem CID: 11435065

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 19.429514
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.12371014
• LogD (pH = 7.4): -0.12228372
• Log P: -0.1222655
• Molar Refractivity: 45.12 cm^3
• Polarizability: 16.903015 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.026

Product Information

• Purity: 95%