2-[(2-bromophenyl)formamido]ethane-1-sulfonyl chloride

• ChemBase ID: 276002
• Molecular Formular: C9H9BrClNO3S
• Molecular Mass: 326.59466
• Monoisotopic Mass: 324.91750383
• SMILES: S(=O)(=O)(CCNC(=O)c1c(Br)cccc1)Cl
• Canonical SMILES: O=C(c1ccccc1Br)NCCS(=O)(=O)Cl
• InChI: InChI=1S/C9H9BrClNO3S/c10-8-4-2-1-3-7(8)9(13)12-5-6-16(11,14)15/h1-4H,5-6H2,(H,12,13)
• InChIKey: TXJBYANJSBPIRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-bromophenyl)formamido]ethane-1-sulfonyl chloride
• IUPAC Traditional name: 2-[(2-bromophenyl)formamido]ethanesulfonyl chloride
• Synonyms: 2-[(2-bromophenyl)formamido]ethane-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD19382006
• PubChem SID: 164331912
• PubChem CID: 54593961

CALCULATED PROPERTIES

• Acid pKa: 13.570109
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6020018
• LogD (pH = 7.4): 1.6020015
• Log P: 1.6020018
• Molar Refractivity: 65.9139 cm^3
• Polarizability: 26.012802 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.024

Product Information

• Purity: 95%