5-chloro-2-(methanesulfonylmethyl)aniline

• ChemBase ID: 279508
• Molecular Formular: C8H10ClNO2S
• Molecular Mass: 219.6885
• Monoisotopic Mass: 219.01207725
• SMILES: S(=O)(=O)(Cc1c(cc(cc1)Cl)N)C
• Canonical SMILES: Clc1ccc(c(c1)N)CS(=O)(=O)C
• InChI: InChI=1S/C8H10ClNO2S/c1-13(11,12)5-6-2-3-7(9)4-8(6)10/h2-4H,5,10H2,1H3
• InChIKey: DVCLWJOSQFSRBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(methanesulfonylmethyl)aniline
• IUPAC Traditional name: 5-chloro-2-(methanesulfonylmethyl)aniline
• Synonyms: 5-chloro-2-(methanesulfonylmethyl)aniline

Database IDs

• MDL Number: MFCD16679736
• PubChem SID: 164335418
• PubChem CID: 54595308

CALCULATED PROPERTIES

• Acid pKa: 18.922428
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3503351
• LogD (pH = 7.4): 0.35080335
• Log P: 0.3508093
• Molar Refractivity: 54.5678 cm^3
• Polarizability: 21.240393 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): -0.014

Product Information

• Purity: 95%