4-chloro-3-(methanesulfonylmethyl)aniline

• ChemBase ID: 276129
• Molecular Formular: C8H10ClNO2S
• Molecular Mass: 219.6885
• Monoisotopic Mass: 219.01207725
• SMILES: S(=O)(=O)(Cc1c(ccc(c1)N)Cl)C
• Canonical SMILES: Clc1ccc(cc1CS(=O)(=O)C)N
• InChI: InChI=1S/C8H10ClNO2S/c1-13(11,12)5-6-4-7(10)2-3-8(6)9/h2-4H,5,10H2,1H3
• InChIKey: RSOFQHQNZJOJJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-(methanesulfonylmethyl)aniline
• IUPAC Traditional name: 4-chloro-3-(methanesulfonylmethyl)aniline
• Synonyms: 4-chloro-3-(methanesulfonylmethyl)aniline

Database IDs

• MDL Number: MFCD12823727
• PubChem SID: 164332039
• PubChem CID: 54594021

CALCULATED PROPERTIES

• Acid pKa: 18.752495
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3483335
• LogD (pH = 7.4): 0.35077804
• Log P: 0.3508093
• Molar Refractivity: 54.5678 cm^3
• Polarizability: 21.23268 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 0.036

Product Information

• Purity: 95%