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

• ChemBase ID: 228722
• Molecular Formular: C14H19NO5S
• Molecular Mass: 313.36936
• Monoisotopic Mass: 313.09839371
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1OC)N1CCCCCC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1CCCCCC1)C(=O)O
• InChI: InChI=1S/C14H19NO5S/c1-20-12-7-6-11(14(16)17)10-13(12)21(18,19)15-8-4-2-3-5-9-15/h6-7,10H,2-5,8-9H2,1H3,(H,16,17)
• InChIKey: SSIIBIGRHVVLAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00814139
• PubChem SID: 164284632
• PubChem CID: 757123

CALCULATED PROPERTIES

• Acid pKa: 4.056816
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.36645934
• LogD (pH = 7.4): -1.3041054
• Log P: 1.8214751
• Molar Refractivity: 78.4717 cm^3
• Polarizability: 30.851425 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): 2.65

Product Information

• Purity: 95%