2-[N-(butan-2-yl)3-bromobenzenesulfonamido]acetic acid

• ChemBase ID: 243483
• Molecular Formular: C12H16BrNO4S
• Molecular Mass: 350.22874
• Monoisotopic Mass: 348.998341
• SMILES: S(=O)(=O)(N(CC(=O)O)C(CC)C)c1cc(Br)ccc1
• Canonical SMILES: CCC(N(S(=O)(=O)c1cccc(c1)Br)CC(=O)O)C
• InChI: InChI=1S/C12H16BrNO4S/c1-3-9(2)14(8-12(15)16)19(17,18)11-6-4-5-10(13)7-11/h4-7,9H,3,8H2,1-2H3,(H,15,16)
• InChIKey: YZKBHJUZNODEKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[N-(butan-2-yl)3-bromobenzenesulfonamido]acetic acid
• IUPAC Traditional name: [N-(sec-butyl)3-bromobenzenesulfonamido]acetic acid
• Synonyms: 2-[N-(butan-2-yl)3-bromobenzenesulfonamido]acetic acid

Database IDs

• MDL Number: MFCD12525662
• PubChem SID: 164299393
• PubChem CID: 54926110

CALCULATED PROPERTIES

• Acid pKa: 2.6975365
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15924458
• LogD (pH = 7.4): -0.93198335
• Log P: 2.5692701
• Molar Refractivity: 75.4081 cm^3
• Polarizability: 30.13286 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.477

Product Information

• Purity: 95%