3-(azepane-1-sulfonyl)-4-chlorobenzoic acid

• ChemBase ID: 228466
• Molecular Formular: C13H16ClNO4S
• Molecular Mass: 317.78844
• Monoisotopic Mass: 317.04885668
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1Cl)N1CCCCCC1
• Canonical SMILES: OC(=O)c1ccc(c(c1)S(=O)(=O)N1CCCCCC1)Cl
• InChI: InChI=1S/C13H16ClNO4S/c14-11-6-5-10(13(16)17)9-12(11)20(18,19)15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8H2,(H,16,17)
• InChIKey: BXTRTBOJIIUKFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepane-1-sulfonyl)-4-chlorobenzoic acid
• IUPAC Traditional name: 3-(azepane-1-sulfonyl)-4-chlorobenzoic acid
• Synonyms: 3-(Azepane-1-sulfonyl)-4-chloro-benzoic acid

Database IDs

• MDL Number: MFCD02704902
• PubChem SID: 164284376
• PubChem CID: 2318451

CALCULATED PROPERTIES

• Acid pKa: 3.7932959
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8745201
• LogD (pH = 7.4): -0.6822574
• Log P: 2.5831912
• Molar Refractivity: 76.8133 cm^3
• Polarizability: 30.265207 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 3.454

Product Information

• Purity: 95%