2-bromo-4-(1-cyano-1-methylethyl)-5-fluorobenzene-1-sulfonyl chloride

• ChemBase ID: 245741
• Molecular Formular: C10H8BrClFNO2S
• Molecular Mass: 340.5964232
• Monoisotopic Mass: 338.9131674
• SMILES: S(=O)(=O)(c1cc(c(cc1Br)C(C#N)(C)C)F)Cl
• Canonical SMILES: N#CC(c1cc(Br)c(cc1F)S(=O)(=O)Cl)(C)C
• InChI: InChI=1S/C10H8BrClFNO2S/c1-10(2,5-14)6-3-7(11)9(4-8(6)13)17(12,15)16/h3-4H,1-2H3
• InChIKey: VZFHIFIPEJYMFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-(1-cyano-1-methylethyl)-5-fluorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-bromo-4-(1-cyano-1-methylethyl)-5-fluorobenzenesulfonyl chloride
• Synonyms: 2-bromo-4-(1-cyano-1-methylethyl)-5-fluorobenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD23144136
• PubChem SID: 164301651
• PubChem CID: 71757789

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6257012
• LogD (pH = 7.4): 3.6257012
• Log P: 3.6257012
• Molar Refractivity: 67.4538 cm^3
• Polarizability: 26.406916 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.306

Product Information

• Purity: 95%