4-(azepane-1-sulfonyl)benzoic acid

• ChemBase ID: 57803
• Molecular Formular: C13H17NO4S
• Molecular Mass: 283.34338
• Monoisotopic Mass: 283.08782903
• SMILES: S(=O)(=O)(N1CCCCCC1)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)S(=O)(=O)N1CCCCCC1
• InChI: InChI=1S/C13H17NO4S/c15-13(16)11-5-7-12(8-6-11)19(17,18)14-9-3-1-2-4-10-14/h5-8H,1-4,9-10H2,(H,15,16)
• InChIKey: HLSLLBRKHGBLQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azepane-1-sulfonyl)benzoic acid
• IUPAC Traditional name: 4-(azepane-1-sulfonyl)benzoic acid
• Synonyms: 4-(Azepan-1-ylsulfonyl)benzoic acid; 4-(Azepane-1-sulfonyl)-benzoic acid

Database IDs

• CAS Number: 17420-68-7
• MDL Number: MFCD02596543
• PubChem SID: 162062566
• PubChem CID: 863546

CALCULATED PROPERTIES

• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.534347
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.020516224
• LogD (pH = 7.4): -1.3856943
• Log P: 1.9791465
• Molar Refractivity: 72.0085 cm^3
• Polarizability: 28.301424 Å^3

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): 3.007

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%