3-(azepane-1-sulfonyl)-5-bromobenzoic acid

• ChemBase ID: 818693
• Molecular Formular: C13H16BrNO4S
• Molecular Mass: 362.23944
• Monoisotopic Mass: 360.998341
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)Br)N1CCCCCC1
• Canonical SMILES: Brc1cc(cc(c1)S(=O)(=O)N1CCCCCC1)C(=O)O
• InChI: InChI=1S/C13H16BrNO4S/c14-11-7-10(13(16)17)8-12(9-11)20(18,19)15-5-3-1-2-4-6-15/h7-9H,1-6H2,(H,16,17)
• InChIKey: FLSUSNUMQIUBRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepane-1-sulfonyl)-5-bromobenzoic acid
• IUPAC Traditional name: 3-(azepane-1-sulfonyl)-5-bromobenzoic acid
• Synonyms: 3-(azepan-1-ylsulfonyl)-5-bromobenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6018827
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.85435736
• LogD (pH = 7.4): -0.5944826
• Log P: 2.747899
• Molar Refractivity: 79.6313 cm^3
• Polarizability: 31.220308 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.18
• LOG S: -5.41
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2