1-(3-bromo-4-methylbenzenesulfonyl)pyrrolidine

• ChemBase ID: 810451
• Molecular Formular: C11H14BrNO2S
• Molecular Mass: 304.20336
• Monoisotopic Mass: 302.99286169
• SMILES: N1(CCCC1)S(=O)(=O)c1cc(c(cc1)C)Br
• Canonical SMILES: Cc1ccc(cc1Br)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C11H14BrNO2S/c1-9-4-5-10(8-11(9)12)16(14,15)13-6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3
• InChIKey: VOCKAIVQKQHOQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromo-4-methylbenzenesulfonyl)pyrrolidine
• IUPAC Traditional name: 1-(3-bromo-4-methylbenzenesulfonyl)pyrrolidine
• Synonyms: 1-(3-BROMO-4-METHYLPHENYLSULFONYL)PYRROLIDINE

Database IDs

• CAS Number: 850429-75-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7146
• LogD (pH = 7.4): 2.7146
• Log P: 2.7146
• Molar Refractivity: 68.2143 cm^3
• Polarizability: 26.855602 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%