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

• ChemBase ID: 243843
• Molecular Formular: C12H16BrNO4S
• Molecular Mass: 350.22874
• Monoisotopic Mass: 348.998341
• SMILES: S(=O)(=O)(N(CC(=O)O)C(CC)C)c1c(Br)cccc1
• Canonical SMILES: CCC(N(S(=O)(=O)c1ccccc1Br)CC(=O)O)C
• InChI: InChI=1S/C12H16BrNO4S/c1-3-9(2)14(8-12(15)16)19(17,18)11-7-5-4-6-10(11)13/h4-7,9H,3,8H2,1-2H3,(H,15,16)
• InChIKey: IUEINUJSPYIJCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12525663
• PubChem SID: 164299753
• PubChem CID: 54926111

CALCULATED PROPERTIES

• Acid pKa: 2.6837914
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.17076893
• LogD (pH = 7.4): -0.9328352
• Log P: 2.5692701
• Molar Refractivity: 75.4081 cm^3
• Polarizability: 30.137638 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.977

Product Information

• Purity: 95%