(2E)-3-[4-(azepane-1-sulfonyl)phenyl]prop-2-enoic acid

• ChemBase ID: 228721
• Molecular Formular: C15H19NO4S
• Molecular Mass: 309.38066
• Monoisotopic Mass: 309.10347909
• SMILES: S(=O)(=O)(N1CCCCCC1)c1ccc(/C=C/C(=O)O)cc1
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)S(=O)(=O)N1CCCCCC1
• InChI: InChI=1S/C15H19NO4S/c17-15(18)10-7-13-5-8-14(9-6-13)21(19,20)16-11-3-1-2-4-12-16/h5-10H,1-4,11-12H2,(H,17,18)/b10-7+
• InChIKey: XEQJUWCZVBXEOM-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-(azepane-1-sulfonyl)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[4-(azepane-1-sulfonyl)phenyl]prop-2-enoic acid
• Synonyms: 3-[4-(Azepane-1-sulfonyl)-phenyl]-acrylic acid

Database IDs

• MDL Number: MFCD02181548
• PubChem SID: 164284631
• PubChem CID: 1539705

CALCULATED PROPERTIES

• Acid pKa: 3.1247137
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.13672213
• LogD (pH = 7.4): -0.97337097
• Log P: 2.4844038
• Molar Refractivity: 81.7542 cm^3
• Polarizability: 31.814405 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 3.186

Product Information

• Purity: 95%