3-(azepane-1-sulfonyl)benzoic acid

• ChemBase ID: 228425
• Molecular Formular: C13H17NO4S
• Molecular Mass: 283.34338
• Monoisotopic Mass: 283.08782903
• SMILES: S(=O)(=O)(N1CCCCCC1)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)N1CCCCCC1
• InChI: InChI=1S/C13H17NO4S/c15-13(16)11-6-5-7-12(10-11)19(17,18)14-8-3-1-2-4-9-14/h5-7,10H,1-4,8-9H2,(H,15,16)
• InChIKey: KDJJBORBRZBZPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00814087
• PubChem SID: 164284335
• PubChem CID: 690607

CALCULATED PROPERTIES

• Acid pKa: 3.7444477
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.22328368
• LogD (pH = 7.4): -1.3078699
• Log P: 1.9791465
• Molar Refractivity: 72.0085 cm^3
• Polarizability: 28.30082 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 3.007

Product Information

• Purity: 95%