4-bromo-3-(ethanesulfonyl)aniline

• ChemBase ID: 285555
• Molecular Formular: C8H10BrNO2S
• Molecular Mass: 264.1395
• Monoisotopic Mass: 262.96156157
• SMILES: S(=O)(=O)(c1cc(N)ccc1Br)CC
• Canonical SMILES: CCS(=O)(=O)c1cc(N)ccc1Br
• InChI: InChI=1S/C8H10BrNO2S/c1-2-13(11,12)8-5-6(10)3-4-7(8)9/h3-5H,2,10H2,1H3
• InChIKey: CVQMEDAXIMUNRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-(ethanesulfonyl)aniline
• IUPAC Traditional name: 4-bromo-3-(ethanesulfonyl)aniline
• Synonyms: 4-bromo-3-(ethanesulfonyl)aniline

Database IDs

• MDL Number: MFCD21602555
• PubChem SID: 180671086
• PubChem CID: 73994708

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2622423
• LogD (pH = 7.4): 1.2623765
• Log P: 1.2623782
• Molar Refractivity: 57.0504 cm^3
• Polarizability: 22.196573 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.502

Product Information

• Purity: 95%