3-(phenylmethanesulfinylmethyl)aniline

• ChemBase ID: 275886
• Molecular Formular: C14H15NOS
• Molecular Mass: 245.34
• Monoisotopic Mass: 245.08743511
• SMILES: S(=O)(Cc1cc(N)ccc1)Cc1ccccc1
• Canonical SMILES: O=S(Cc1cccc(c1)N)Cc1ccccc1
• InChI: InChI=1S/C14H15NOS/c15-14-8-4-7-13(9-14)11-17(16)10-12-5-2-1-3-6-12/h1-9H,10-11,15H2
• InChIKey: CFPYJKPMBBHLKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(phenylmethanesulfinylmethyl)aniline
• IUPAC Traditional name: 3-(phenylmethanesulfinylmethyl)aniline
• Synonyms: 3-[(phenylmethane)sulfinylmethyl]aniline

Database IDs

• MDL Number: MFCD13475732
• PubChem SID: 164331796
• PubChem CID: 54593902

CALCULATED PROPERTIES

• Acid pKa: 19.55423
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4967104
• LogD (pH = 7.4): 1.5162778
• Log P: 1.516533
• Molar Refractivity: 74.5954 cm^3
• Polarizability: 28.376274 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.831

Product Information

• Purity: 95%