5-(azepane-1-sulfonyl)-2-methoxybenzoic acid

• ChemBase ID: 228626
• Molecular Formular: C14H19NO5S
• Molecular Mass: 313.36936
• Monoisotopic Mass: 313.09839371
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)OC)N1CCCCCC1
• Canonical SMILES: COc1ccc(cc1C(=O)O)S(=O)(=O)N1CCCCCC1
• InChI: InChI=1S/C14H19NO5S/c1-20-13-7-6-11(10-12(13)14(16)17)21(18,19)15-8-4-2-3-5-9-15/h6-7,10H,2-5,8-9H2,1H3,(H,16,17)
• InChIKey: SKOOSLKSZKOIFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azepane-1-sulfonyl)-2-methoxybenzoic acid
• IUPAC Traditional name: 5-(azepane-1-sulfonyl)-2-methoxybenzoic acid
• Synonyms: 5-(Azepane-1-sulfonyl)-2-methoxy-benzoic acid

Database IDs

• MDL Number: MFCD02658802
• PubChem SID: 164284536
• PubChem CID: 737526

CALCULATED PROPERTIES

• Acid pKa: 3.3734152
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2914985
• LogD (pH = 7.4): -1.5880079
• Log P: 1.8214751
• Molar Refractivity: 78.4717 cm^3
• Polarizability: 30.850943 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 2.7

Product Information

• Purity: 95%